Crystallography Open Database

Information card for entry 4036273

Preview

Coordinates	4036273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 Br N2 O
Calculated formula	C22 H15 Br N2 O
SMILES	Brc1ccc(cc1)/C=C\1C(=NN(c2ccccc2)C1=O)c1ccccc1
Title of publication	Synthesis of 4-Arylidenepyrazolones by a Gold-Catalyzed Cyclization/Arylidene Group Transfer Cascade of N-Propioloyl Hydrazones.
Authors of publication	Ding, Zong-Cang; Tang, Hai-Tao; Li, Ren-Hao; Ju, Lu-Chuan; Zhan, Zhuang-Ping
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	18
Pages of publication	9307 - 9313
a	7.1795 ± 0.0014 Å
b	10.267 ± 0.002 Å
c	13.022 ± 0.003 Å
α	73.24 ± 0.03°
β	86.19 ± 0.03°
γ	71.15 ± 0.03°
Cell volume	869.4 ± 0.4 Å³
Cell temperature	183 K
Ambient diffraction temperature	183 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1359
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2231
Weighted residual factors for all reflections included in the refinement	0.2897
Goodness-of-fit parameter for all reflections included in the refinement	1.435
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
234489 (current)	2019-11-23	cif/ Adding structures of 4036273 via cif-deposit CGI script.	4036273.cif