Crystallography Open Database

Information card for entry 4505372

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Structure parameters

Formula	C18 H18 F3 N3 O3
Calculated formula	C18 H18 F3 N3 O3
SMILES	C(c1nc(c2cc(c(c(c2)C)OCCCc2cc(C)no2)C)no1)(F)(F)F
Title of publication	Pleconaril Polymorphs: Crystal Structures of Form I and Form III, Evidence of the Enantiotropy, and Assessment of the Structural Purity
Authors of publication	Coste, Servane; Schneider, Jean-Marie; Petit, Marie-Noëlle; Coquerel, Gérard
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	6
Pages of publication	1237
a	9.2526 ± 0.0005 Å
b	21.0339 ± 0.0011 Å
c	9.6352 ± 0.0005 Å
α	90°
β	101.524 ± 0.001°
γ	90°
Cell volume	1837.38 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4505372.cif
179588	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53.	4505372.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505372.cif
51405	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505371, 4505372, 4505373, 4505374 via cif-deposit CGI script.	4505372.cif