Crystallography Open Database

Information card for entry 7210339

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Structure parameters

Chemical name	N-(3,5-dinitrobenzoyl)-D-asparagine
Formula	C11 H10 N4 O8
Calculated formula	C11 H10 N4 O8
SMILES	OC(=O)[C@H](NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)CC(=O)N
Title of publication	Spontaneous racemic resolution – towards control of molecular recognition nature
Authors of publication	Białońska, Agata; Ciunik, Zbigniew
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	33
Pages of publication	6448
a	6.371 ± 0.002 Å
b	9.26 ± 0.002 Å
c	22.629 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1335 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0598
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210339.cif
180434	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/03.	7210339.cif
87602	2013-08-27	cif/ Adding structures of 7210334, 7210335, 7210336, 7210337, 7210338, 7210339, 7210340, 7210341 via cif-deposit CGI script.	7210339.cif