Crystallography Open Database

Information card for entry 4502986

Preview

Coordinates	4502986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 N2 O6
Calculated formula	C15 H20 N2 O6
SMILES	C1(=O)CCCN1[C@H](C(=O)N)CC.c1(cc(c(cc1)C(=O)O)O)O
Title of publication	Advances in Pharmaceutical Co-crystal Screening: Effective Co-crystal Screening through Structural Resemblance
Authors of publication	Springuel, Géraldine; Norberg, Bernadette; Robeyns, Koen; Wouters, Johan; Leyssens, Tom
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	1
Pages of publication	475
a	6.6134 ± 0.0003 Å
b	13.1291 ± 0.0007 Å
c	18.8114 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1633.36 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179560 (current)	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 4/50/29.	4502986.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502986.cif
37811	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502986 via cif-deposit CGI script.	4502986.cif