Crystallography Open Database

Information card for entry 1554366

Preview

Coordinates	1554366.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(methylsulfonyl)-8-phenyl-2,8-dihydroindeno[1,2-c]pyrrole
Formula	C18 H15 N O2 S
Calculated formula	C18 H15 N O2 S
SMILES	S(=O)(=O)(n1cc2c(c3c(C2c2ccccc2)cccc3)c1)C
Title of publication	Gold-catalyzed cascade cyclization of N-propargyl ynamides: rapid access to functionalized indeno[1,2-c]pyrroles
Authors of publication	Shen, Wen-Bo; Zhou, Bo; Zhang, Zhi-Xin; Yuan, Han; Fang, Wei; Ye, Long-Wu
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	16
Pages of publication	2468
a	18.6922 ± 0.0009 Å
b	5.447 ± 0.0003 Å
c	14.5323 ± 0.0007 Å
α	90°
β	92.936 ± 0.004°
γ	90°
Cell volume	1477.68 ± 0.13 Å³
Cell temperature	99.9 ± 0.2 K
Ambient diffraction temperature	99.9 ± 0.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237160 (current)	2019-11-24	cif/ Adding structures of 1554366 via cif-deposit CGI script.	1554366.cif