Crystallography Open Database

Information card for entry 1542973

Preview

Coordinates	1542973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2 O2 S
Calculated formula	C22 H16 N2 O2 S
SMILES	N(#N)=C1C(=C(S(=O)(=O)c2ccc(cc2)C)c2c1cccc2)c1ccccc1
Title of publication	Catalytic Diazosulfonylation of Enynals toward Diazoindenes via Oxidative Radical-Triggered 5-exo-trig Carbocyclizations.
Authors of publication	Hao, Wen-Juan; Du, Yan; Wang, Dan; Jiang, Bo; Gao, Qian; Tu, Shu-Jiang; Li, Guigen
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	8
Pages of publication	1884 - 1887
a	11.8546 ± 0.0009 Å
b	8.9058 ± 0.0007 Å
c	17.5841 ± 0.0016 Å
α	90°
β	92.201 ± 0.001°
γ	90°
Cell volume	1855.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.107
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1
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
182529 (current)	2016-05-04	cif/ Updating files of 1542973, 1542974 Original log message: Adding full bibliography for 1542973--1542974.cif.	1542973.cif
180625	2016-03-31	cif/ Adding structures of 1542973 via cif-deposit CGI script.	1542973.cif