Cytenamide trifluoroacetic acid solvate

Andrea Johnston; Alastair J. Florence; Francesca J. A. Fabianni; Kenneth Shankland; Colin T. Bedford; Julie Bardin

doi:10.1107/S1600536808016577

Cytenamide trifluoroacetic acid solvate

Andrea Johnston, Alastair J. Florence, Francesca J. A. Fabianni, Kenneth Shankland, Colin T. Bedford, Julie Bardin

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Abstract

Cytenamide forms a 1:1 solvate with trifluoroacetic acid (systematic name: 5H-dibenzo[a,d]cycloheptatriene-5-carboxamide trifluoroacetic acid solvate), C16H13NO·C2HF3O2. The compound crystallizes with one molecule of cytenamide and one of trifluoroacetic acid in the asymmetric unit; these are linked by O-HO and N-HO hydrogen bonds to form an R22(8) motif. The trifluoromethyl group of the solvent molecule displays rotational disorder over two sites, with site-occupancy factors of 0.964 (4) and 0.036 (4).

Original language	English
Pages (from-to)	1215-1216
Number of pages	2
Journal	Acta Crystallographica Section E: Structure Reports
Volume	64
Issue number	7
DOIs	https://doi.org/10.1107/S1600536808016577
Publication status	Published - Jul 2008

Keywords

parallel crystallization
packing motifs
carbamazepine
patterns
10
11-dihydrocarbamazepine

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10.1107/S1600536808016577Licence: CC BY 4.0

cf2202.pdfAccepted author manuscript, 608 KBLicence: CC BY 4.0

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Physical Organic Chemistry: Opportunities In Synthesis, Materials And Pharmaceuticals (Science And Innovation Award)
Murphy, J., Coombs, G., Ferguson, A. & Florence, A.
Scottish Funding Council SFC, EPSRC (Engineering and Physical Sciences Research Council)
1/09/07 → 30/10/12
Project: Research

Cite this

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title = "Cytenamide trifluoroacetic acid solvate",

abstract = "Cytenamide forms a 1:1 solvate with trifluoroacetic acid (systematic name: 5H-dibenzo[a,d]cycloheptatriene-5-carboxamide trifluoroacetic acid solvate), C16H13NO·C2HF3O2. The compound crystallizes with one molecule of cytenamide and one of trifluoroacetic acid in the asymmetric unit; these are linked by O-HO and N-HO hydrogen bonds to form an R22(8) motif. The trifluoromethyl group of the solvent molecule displays rotational disorder over two sites, with site-occupancy factors of 0.964 (4) and 0.036 (4).",

keywords = "parallel crystallization, packing motifs, carbamazepine, patterns, 10, 11-dihydrocarbamazepine",

author = "Andrea Johnston and Florence, {Alastair J.} and Fabianni, {Francesca J. A.} and Kenneth Shankland and Bedford, {Colin T.} and Julie Bardin",

year = "2008",

month = jul,

doi = "10.1107/S1600536808016577",

language = "English",

volume = "64",

pages = "1215--1216",

journal = "Acta Crystallographica Section E: Structure Reports",

issn = "1600-5368",

number = "7",

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TY - JOUR

T1 - Cytenamide trifluoroacetic acid solvate

AU - Johnston, Andrea

AU - Florence, Alastair J.

AU - Fabianni, Francesca J. A.

AU - Shankland, Kenneth

AU - Bedford, Colin T.

AU - Bardin, Julie

PY - 2008/7

Y1 - 2008/7

N2 - Cytenamide forms a 1:1 solvate with trifluoroacetic acid (systematic name: 5H-dibenzo[a,d]cycloheptatriene-5-carboxamide trifluoroacetic acid solvate), C16H13NO·C2HF3O2. The compound crystallizes with one molecule of cytenamide and one of trifluoroacetic acid in the asymmetric unit; these are linked by O-HO and N-HO hydrogen bonds to form an R22(8) motif. The trifluoromethyl group of the solvent molecule displays rotational disorder over two sites, with site-occupancy factors of 0.964 (4) and 0.036 (4).

AB - Cytenamide forms a 1:1 solvate with trifluoroacetic acid (systematic name: 5H-dibenzo[a,d]cycloheptatriene-5-carboxamide trifluoroacetic acid solvate), C16H13NO·C2HF3O2. The compound crystallizes with one molecule of cytenamide and one of trifluoroacetic acid in the asymmetric unit; these are linked by O-HO and N-HO hydrogen bonds to form an R22(8) motif. The trifluoromethyl group of the solvent molecule displays rotational disorder over two sites, with site-occupancy factors of 0.964 (4) and 0.036 (4).

KW - parallel crystallization

KW - packing motifs

KW - carbamazepine

KW - patterns

KW - 10

KW - 11-dihydrocarbamazepine

U2 - 10.1107/S1600536808016577

DO - 10.1107/S1600536808016577

M3 - Article

VL - 64

SP - 1215

EP - 1216

JO - Acta Crystallographica Section E: Structure Reports

JF - Acta Crystallographica Section E: Structure Reports

SN - 1600-5368

IS - 7

ER -

Cytenamide trifluoroacetic acid solvate

Abstract

Keywords

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Physical Organic Chemistry: Opportunities In Synthesis, Materials And Pharmaceuticals (Science And Innovation Award)

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