Crystallography Open Database

Information card for entry 4034666

Preview

Coordinates	4034666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N2 O3 S
Calculated formula	C24 H22 N2 O3 S
SMILES	S1c2c([C@H](O)[C@@H](C(=O)N3c4ncccc4CC3)[C@@H]1c1ccc(OC)cc1)cccc2
Title of publication	Chiral Bifunctional Amine-Squaramide-Catalyzed Highly Diastereo- and Enantioselective Michael/Aldol Cascade Reaction of 2-Mercaptobenzaldehyde and α,β-Unsaturated 7-Azaindoline Amides.
Authors of publication	Zhang, Yan-Ping; You, Yong; Zhao, Jian-Qiang; Zhang, Xiao-Mei; Xu, Xiao-Ying; Yuan, Wei-Cheng
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	12
Pages of publication	7984 - 7994
a	7.3559 ± 0.0003 Å
b	15.3767 ± 0.0004 Å
c	9.9606 ± 0.0004 Å
α	90°
β	109.59 ± 0.004°
γ	90°
Cell volume	1061.42 ± 0.07 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.0468
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
223143 (current)	2019-11-04	cif/ Adding structures of 4034666 via cif-deposit CGI script.	4034666.cif