Crystallography Open Database

Information card for entry 4515762

Preview

Coordinates	4515762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 N2 O6 S
Calculated formula	C36 H36 N2 O6 S
SMILES	S(=O)(=O)(N1C(C(=O)OCC)([C@@H]2N(c3c([C@@]2([C@@H]1c1ccccc1)C)cccc3)Cc1ccccc1)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	9.3322 ± 0.0003 Å
b	18.7754 ± 0.0005 Å
c	9.4931 ± 0.0003 Å
α	90°
β	107.649 ± 0.003°
γ	90°
Cell volume	1585.05 ± 0.09 Å³
Cell temperature	296.31 ± 0.1 K
Ambient diffraction temperature	296.31 ± 0.1 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	0.0515
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225887 (current)	2019-11-10	cif/ Adding structures of 4515762 via cif-deposit CGI script.	4515762.cif