Crystallography Open Database

Information card for entry 1545884

Preview

Coordinates	1545884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N O4 S
Calculated formula	C23 H23 N O4 S
SMILES	S(=O)(=O)(N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC)c1ccc(cc1)C
Title of publication	Enantioselective Michael Addition of Photogenerated o-Quinodimethanes to Enones Catalyzed by Chiral Amino Acid Esters.
Authors of publication	Yuan, Xiaoqian; Dong, Shupeng; Liu, Zhen; Wu, Guibing; Zou, Chuncheng; Ye, Jinxing
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	2322 - 2325
a	12.542 ± 0.004 Å
b	5.445 ± 0.0017 Å
c	15.507 ± 0.004 Å
α	90°
β	94.578 ± 0.006°
γ	90°
Cell volume	1055.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0511
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
197489 (current)	2017-06-05	cif/ Updating files of 1545884 Original log message: Adding full bibliography for 1545884.cif.	1545884.cif
195823	2017-04-28	cif/ Adding structures of 1545884 via cif-deposit CGI script.	1545884.cif