Crystallography Open Database

Information card for entry 7157990

Preview

Coordinates	7157990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 F3 O3 S
Calculated formula	C17 H15 F3 O3 S
Title of publication	Rh-Catalyzed C-H alkylation enabling modular synthesis of CF<sub>3</sub>-substituted benzannulated macrocyclic inhibitors of B cell responses.
Authors of publication	Sun, Tao; He, Shijun; Xu, Zhongliang; Zuo, Jianping; Yu, Yang; Yang, Weibo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	16
Pages of publication	3589 - 3594
a	9.9842 ± 0.0004 Å
b	10.3171 ± 0.0003 Å
c	17.4171 ± 0.0007 Å
α	76.458 ± 0.001°
β	89.873 ± 0.001°
γ	70.481 ± 0.001°
Cell volume	1638.32 ± 0.11 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0899
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
264942 (current)	2021-05-05	cif/ Updating files of 7157990 Original log message: Adding full bibliography for 7157990.cif.	7157990.cif
263305	2021-03-25	cif/ Adding structures of 7157990 via cif-deposit CGI script.	7157990.cif