Crystallography Open Database

Information card for entry 4036502

Preview

Coordinates	4036502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Cl N3 O
Calculated formula	C13 H8 Cl N3 O
SMILES	Clc1ccc(/N=N/c2onc3ccccc23)cc1
Title of publication	Substrate Controlled Synthesis of Benzisoxazole and Benzisothiazole Derivatives via PhI(OAc)2-Mediated Oxidation Followed by Intramolecular Oxidative O-N/S-N Bond Formation.
Authors of publication	Anand, Devireddy; Patel, Om P. S.; Maurya, Rahul K.; Kant, Ruchir; Yadav, Prem P.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12410 - 12419
a	14.805 ± 0.011 Å
b	6.314 ± 0.004 Å
c	25.22 ± 0.02 Å
α	90°
β	98.032 ± 0.011°
γ	90°
Cell volume	2334 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1676
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.1863
Weighted residual factors for all reflections included in the refinement	0.2369
Goodness-of-fit parameter for all reflections included in the refinement	0.728
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234782 (current)	2019-11-23	cif/ Adding structures of 4036502 via cif-deposit CGI script.	4036502.cif