Crystallography Open Database

Information card for entry 1558105

Preview

Coordinates	1558105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H37 N O7
Calculated formula	C33 H37 N O7
SMILES	O(C(=O)[C@@H](C(=O)c1ccc(N(=O)=O)cc1)[C@@H](c1ccc(OC)cc1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)CC
Title of publication	Enantio- and diastereoselective diarylmethylation of 1,3-dicarbonyl compounds
Authors of publication	Li, Xin; He, Songtao; Song, Qiuling
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	23
Pages of publication	5969 - 5973
a	10.4833 ± 0.0019 Å
b	14.435 ± 0.002 Å
c	21.245 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3214.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2473
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.2271
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
257395 (current)	2020-10-06	cif/ Updating files of 1558104, 1558105, 1558106 Original log message: Adding full bibliography for 1558104--1558106.cif.	1558105.cif
253849	2020-07-06	cif/ Updating files of 1558104, 1558105, 1558106 Original log message: Adding full bibliography for 1558104--1558106.cif.	1558105.cif
252342	2020-05-26	cif/ Adding structures of 1558104, 1558105, 1558106 via cif-deposit CGI script.	1558105.cif