Crystallography Open Database

Information card for entry 4502988

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Structure parameters

Formula	C16 H22 N2 O5
Calculated formula	C16 H22 N2 O5
SMILES	C1(=O)CCCN1[C@H](C(=O)N)CC.C(=O)([C@H](c1ccccc1)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	11.9394 ± 0.0011 Å
b	5.6442 ± 0.0005 Å
c	13.2328 ± 0.0012 Å
α	90°
β	109.936 ± 0.01°
γ	90°
Cell volume	838.3 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4502988.cif
179560	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.	4502988.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502988.cif
37813	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502988 via cif-deposit CGI script.	4502988.cif