Crystallography Open Database

Information card for entry 4026045

Preview

Coordinates	4026045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O3
Calculated formula	C16 H18 N2 O3
SMILES	C(=O)(CC(C)c1ccccc1)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	9.684 ± 0.002 Å
b	12.086 ± 0.003 Å
c	13.299 ± 0.003 Å
α	81.86 ± 0.006°
β	82.501 ± 0.005°
γ	74.533 ± 0.004°
Cell volume	1478 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
302841 (current)	2025-10-09	Fixing Z values and formulae	4026045.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.	4026045.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026045.cif
37455	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026045 via cif-deposit CGI script.	4026045.cif