Crystallography Open Database

Information card for entry 7218386

Preview

Coordinates	7218386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N3 O2
Calculated formula	C21 H15 N3 O2
SMILES	O=C(n1c2ccccc2oc2n3c1c(nc3ccc2)c1ccccc1)C
Title of publication	An efficient synthesis of novel dibenzoxdiazepine-fused heterocycles through multicomponent reaction
Authors of publication	Qian, Zhiwei; Yang, Anjiang; Yu, Ting; Ma, Lanping; Wang, Xin; Zhang, Yongliang; Shen, Jingkang; Meng, Tao
Journal of publication	RSC Adv.
Year of publication	2014
a	8.4445 ± 0.0006 Å
b	19.2694 ± 0.0014 Å
c	20.5785 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3348.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.57
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
180514 (current)	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 7/21/83.	7218386.cif
125074	2014-10-08	cif/ Adding structures of 7218386 via cif-deposit CGI script.	7218386.cif