Crystallography Open Database

Information card for entry 4026051

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Structure parameters

Formula	C16 H17 F N2 O3
Calculated formula	C16 H17 F N2 O3
SMILES	C(=O)(CC(C)c1ccc(cc1)F)O.c1(ccncc1)C(=O)N
Title of publication	The Use of Co-crystals for the Determination of Absolute Stereochemistry: An Alternative to Salt Formation
Authors of publication	Kevin S. Eccles; Rebecca E. Deasy; László Fábián; Anita R. Maguire; Simon E. Lawrence
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1159 - 1162
a	13.397 ± 0.005 Å
b	9.956 ± 0.003 Å
c	12.273 ± 0.004 Å
α	90°
β	110.812 ± 0.008°
γ	90°
Cell volume	1530.2 ± 0.9 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	0.0831
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026051.cif
178439	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026051.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026051.cif
37461	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026051 via cif-deposit CGI script.	4026051.cif