Crystallography Open Database

Information card for entry 7226535

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Structure parameters

Formula	C21 H21 N3 O3
Calculated formula	C21 H21 N3 O3
SMILES	N1c2ccccc2NC2=C(C1c1ccc(N(=O)=O)cc1)C(=O)CC(C2)(C)C
Title of publication	A practical carbocatalysis by Graphene Oxide nanosheets in aqueous medium towards the synthesis of diversified dibenzo[1,4]diazepine scaffold
Authors of publication	Das, Asish R.; Kausar, Nazia; Mukherjee, Prasun
Journal of publication	RSC Adv.
Year of publication	2016
a	11.6617 ± 0.0017 Å
b	11.7716 ± 0.0017 Å
c	13.3406 ± 0.0019 Å
α	90°
β	96.674 ± 0.005°
γ	90°
Cell volume	1818.9 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1612
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	0.692
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.	7226535.cif
186538	2016-09-13	cif/ Adding structures of 7226535 via cif-deposit CGI script.	7226535.cif