Crystallography Open Database

Information card for entry 7210335

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Structure parameters

Chemical name	strychninium N-(3,5-dinitrobenzoyl)-L-asparaginate 5-hydrate
Formula	C32 H42 N6 O15
Calculated formula	C32 H42 N6 O15
SMILES	O1[C@H]2CC(=O)N3c4ccccc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.[O-]C(=O)[C@@H](NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)CC(=O)N.O.O.O.O.O
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	7.73 ± 0.002 Å
b	11.896 ± 0.003 Å
c	37.812 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3477 ± 1.3 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	0.0671
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7210335.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.	7210335.cif
87602	2013-08-27	cif/ Adding structures of 7210334, 7210335, 7210336, 7210337, 7210338, 7210339, 7210340, 7210341 via cif-deposit CGI script.	7210335.cif