Crystallography Open Database

Information card for entry 1529854

Preview

Coordinates	1529854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Br N O3 S
Calculated formula	C18 H16 Br N O3 S
SMILES	Brc1ccc([C@H]2N(S(=O)(=O)c3ccc(cc3)C)C(=O)C=CC2)cc1
Title of publication	γ-Carbon Activation through N-Heterocyclic Carbene/Brønsted Acids Cooperative Catalysis: A Highly Enantioselective Route to δ-Lactams.
Authors of publication	Xiao, Yonglong; Wang, Jinxin; Xia, Wenjing; Shu, Shuangjie; Jiao, Shenchao; Zhou, Yu; Liu, Hong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3850 - 3853
a	7.9153 ± 0.0009 Å
b	11.4655 ± 0.0013 Å
c	18.152 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1647.3 ± 0.3 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
154512 (current)	2015-09-05	cif/ Adding structures of 1529854 via cif-deposit CGI script.	1529854.cif