Crystallography Open Database

Information card for entry 1555455

Preview

Coordinates	1555455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H23 Cl2 N O4 S
Calculated formula	C31 H23 Cl2 N O4 S
SMILES	Clc1ccc(C2=C3C(C(=O)N(S(=O)(=O)c4ccc(Cl)cc4)c4c3cccc4)(Cc3cc(OC)ccc23)C)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	9.8014 ± 0.0013 Å
b	12.1207 ± 0.0015 Å
c	13.323 ± 0.003 Å
α	99.552 ± 0.015°
β	106.402 ± 0.016°
γ	111.742 ± 0.012°
Cell volume	1343.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1619
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.2108
Weighted residual factors for all reflections included in the refinement	0.264
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
238708 (current)	2019-11-24	cif/ Adding structures of 1555455 via cif-deposit CGI script.	1555455.cif