Crystallography Open Database

Information card for entry 7153839

Preview

Coordinates	7153839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H26 N2 O2 S
Calculated formula	C33 H26 N2 O2 S
SMILES	S(=O)(=O)(N1N=C(/C(=C/c2ccccc2)C1c1c2c(cccc2)ccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	Selective synthesis of 4-(sulfonyl)-methyl-1H-pyrazoles and (E)-4,5-dihydro-1H-pyrazoles from N-allenic sulfonylhydrazones.
Authors of publication	Zhu, Yu; Hong, Jun-Jie; Zhou, Yun-Bin; Xiao, Yu-Wei; Lin, Min; Zhan, Zhuang-Ping
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	23
Pages of publication	3797 - 3801
a	9.8941 ± 0.0017 Å
b	19.167 ± 0.003 Å
c	14.2 ± 0.002 Å
α	90°
β	102.8 ± 0.003°
γ	90°
Cell volume	2626 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153839.cif
114140	2014-05-22	cif/ Adding structures of 7153839 via cif-deposit CGI script.	7153839.cif