Crystallography Open Database

Information card for entry 7221011

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Structure parameters

Formula	C12 H14 N2 O5
Calculated formula	C12 H14 N2 O5
SMILES	O(C)C(=O)C(NC(=O)c1cc(N(=O)=O)ccc1)CC
Title of publication	An efficient one pot ipso-nitration: Structural transformation of a dipeptide by N-terminus modification
Authors of publication	Sarkar, Rajib; Maji, Krishnendu; HALDAR, DEBASISH
Journal of publication	RSC Adv.
Year of publication	2015
a	13.8537 ± 0.0016 Å
b	4.8506 ± 0.0004 Å
c	18.6706 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1254.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1747
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221011.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221011.cif
139997	2015-07-04	cif/ Adding structures of 7221010, 7221011 via cif-deposit CGI script.	7221011.cif