Crystallography Open Database

Information card for entry 7156014

Preview

Coordinates	7156014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 N4 O
Calculated formula	C18 H12 N4 O
SMILES	O=C1N(c2ccccc2C21C(=NN=C2C#N)c1ccccc1)C
Title of publication	Synthesis of spiro-4H-pyrazole-oxindoles and fused 1H-pyrazoles via divergent, thermally induced tandem cyclization/migration of alkyne-tethered diazo compounds.
Authors of publication	Zhang, Cheng; Dong, Shanliang; Zheng, Yang; He, Ciwang; Chen, Jiaolong; Zhen, Jingsen; Qiu, Lihua; Xu, Xinfang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	5
Pages of publication	688 - 692
a	19.3723 ± 0.0014 Å
b	8.7871 ± 0.0005 Å
c	19.497 ± 0.0014 Å
α	90°
β	109.41 ± 0.008°
γ	90°
Cell volume	3130.3 ± 0.4 Å³
Cell temperature	295.3 ± 0.7 K
Ambient diffraction temperature	295.3 ± 0.7 K
Number of distinct elements	4
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	0.1056
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
230670 (current)	2019-11-17	cif/ Updating files of 7156014, 7156015, 7156016 Original log message: Adding full bibliography for 7156014--7156016.cif.	7156014.cif
204035	2017-12-07	cif/ Adding structures of 7156014, 7156015, 7156016 via cif-deposit CGI script.	7156014.cif