Crystallography Open Database

Information card for entry 1555456

Preview

Coordinates	1555456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H21 Cl2 N O3 S
Calculated formula	C30 H21 Cl2 N O3 S
SMILES	S(=O)(=O)(N1C(=O)C2(C(=C(c3c(C2)cccc3)c2ccc(Cl)cc2)c2c1cccc2)C)c1ccc(Cl)cc1
Title of publication	Catalytic Arylsulfonyl Radical Triggered 1,7-Enyne Bicyclizations.
Authors of publication	Zhu, Yi-Long; Jiang, Bo; Hao, Wen-Juan; Qiu, Jiang-Kai; Sun, Jun; Wang, De-Cai; Wei, Ping; Wang, Ai-Fang; Li, Guigen; Tu, Shu-Jiang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	6078 - 6081
a	7.3264 ± 0.0004 Å
b	7.7051 ± 0.0006 Å
c	23.332 ± 0.0014 Å
α	84.594 ± 0.001°
β	88.837 ± 0.002°
γ	82.404 ± 0.001°
Cell volume	1299.7 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1809
Residual factor for significantly intense reflections	0.1041
Weighted residual factors for significantly intense reflections	0.2512
Weighted residual factors for all reflections included in the refinement	0.2841
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
238710 (current)	2019-11-24	cif/ Adding structures of 1555456 via cif-deposit CGI script.	1555456.cif