Crystallography Open Database

Information card for entry 4515760

Preview

Coordinates	4515760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H31 N2 O6 S
Calculated formula	C30 H32 N2 O6 S
SMILES	S(=O)(=O)(N([C@H](c1[nH]c2ccccc2c1C)c1ccc(C)cc1)C(C(=O)OCC)C(=O)OCC)c1ccccc1
Title of publication	Catalytic Asymmetric Chemodivergent C2 Alkylation and [3 + 2]-Cycloaddition of 3-Methylindoles with Aziridines
Authors of publication	Xu, Yali; Chang, Fenzhen; Cao, Weidi; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	11
Pages of publication	10261
a	13.9107 ± 0.0009 Å
b	13.9185 ± 0.0008 Å
c	15.4002 ± 0.001 Å
α	90°
β	109.507 ± 0.004°
γ	90°
Cell volume	2810.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
254431 (current)	2020-07-21	cif/4 Fixing Z values and formulae	4515760.cif
225885	2019-11-10	cif/ Adding structures of 4515760 via cif-deposit CGI script.	4515760.cif