Crystallography Open Database

Information card for entry 4502987

Preview

Coordinates	4502987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 N2 O8
Calculated formula	C12 H20 N2 O8
SMILES	OC(=O)[C@@H](O)[C@H](O)C(=O)O.O=C1CCCN1[C@@H](CC)C(=O)N
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	5.9162 ± 0.0002 Å
b	12.97 ± 0.0006 Å
c	20.0643 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1539.6 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0387
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4502987.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502987.cif
37812	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502987 via cif-deposit CGI script.	4502987.cif