Crystallography Open Database

Information card for entry 7226481

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Structure parameters

Formula	C13 H12 N2 O
Calculated formula	C13 H12 N2 O
SMILES	O=C(Nc1ccccc1)Nc1ccccc1
Title of publication	An efficient one-pot synthesis of N,N′-disubstituted ureas and carbamates from N-acylbenzotriazoles
Authors of publication	Singh, Anoop S.; Kumar, Dhananjay; Mishra, Nidhi; Tiwari, Vinod K.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	87
Pages of publication	84512
a	9.1004 ± 0.0011 Å
b	10.5785 ± 0.0019 Å
c	11.775 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1133.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	7226481.cif
287876	2023-11-30	cif/ Removed multiple data items with misspelt data names since the same information is already conveyed using proper data items.	7226481.cif
186217	2016-09-06	cif/ Adding structures of 7226481, 7226482 via cif-deposit CGI script.	7226481.cif