Crystallography Open Database

Information card for entry 1531166

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Structure parameters

Formula	C28 H26 N2 O4 S2
Calculated formula	C28 H26 N2 O4 S2
SMILES	S(=O)(=O)(N[C@@H](c1ccccc1)[C@H](N(=O)=O)[C@@H](Sc1ccccc1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@H](c1ccccc1)[C@@H](N(=O)=O)[C@H](Sc1ccccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	Asymmetric Multicomponent Sulfa-Michael/Mannich Cascade Reaction: Synthetic Access to 1,2-Diamino-3-Organosulfur Compounds and 2-Nitro Allylic Amines.
Authors of publication	Hou, Wenduan; Wei, Qi; Liu, Guisheng; Chen, Jing; Guo, Jing; Peng, Yungui
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	4870 - 4873
a	9.2332 ± 0.0003 Å
b	11.8033 ± 0.0005 Å
c	13.4383 ± 0.0006 Å
α	78.564 ± 0.004°
β	74.091 ± 0.004°
γ	80.538 ± 0.003°
Cell volume	1371.04 ± 0.1 Å³
Cell temperature	289.2 ± 0.4 K
Ambient diffraction temperature	289.2 ± 0.4 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	0.0481
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301778 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure.	1531166.cif
160567	2015-10-06	cif/ Updating files of 1531166, 1531170, 1531174 Original log message: Adding full bibliography for 1531166--1531174.cif.	1531166.cif
156516	2015-09-17	cif/ Adding structures of 1531166 via cif-deposit CGI script.	1531166.cif