Crystallography Open Database

Information card for entry 1555148

Preview

Coordinates	1555148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H48 N O3 S2
Calculated formula	C43 H48 N O3 S2
SMILES	S(c1ccc(cc1)C(C)(C)C)[C@@H](C1[C@@H](N(S(=O)(=O)c2ccc(cc2)C)[C@@H]1c1ccccc1)c1ccccc1)c1ccc(OC)cc1.C(CC)CCC
Title of publication	A Cation-Directed Enantioselective Sulfur-Mediated Michael/Mannich Three-Component Domino Reaction involving Chalcones as Michael Acceptors.
Authors of publication	Ding, Ran; Zheng, Bo; Wang, Yan; Peng, Yungui
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4128 - 4131
a	11.13642 ± 0.00007 Å
b	14.74032 ± 0.00008 Å
c	46.2616 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	7594.04 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0459
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1555148.cif
238347	2019-11-24	cif/ Adding structures of 1555148 via cif-deposit CGI script.	1555148.cif