Crystallography Open Database

Information card for entry 7158558

Preview

Coordinates	7158558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Cl N O4
Calculated formula	C20 H24 Cl N O4
SMILES	Clc1ccc([C@@H]2C(=O)CC[C@]3(N(C(=O)C[C@@H]23)C(=O)OC(C)(C)C)C)cc1
Title of publication	Enantioselective direct vinylogous Michael addition for constructing enantioenriched γ,γ-dialkyl substituted butyrolactams and octahydroindoles
Authors of publication	Yan, Jiahang; Zhang, Wenting; He, Qiaoqiao; Hou, Jun; Zeng, Hongxin; Wei, Hongbo; Xie, Weiqing
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2022
a	12.4129 ± 0.0001 Å
b	6.4432 ± 0.0001 Å
c	24.3361 ± 0.0003 Å
α	90°
β	101.14 ± 0.001°
γ	90°
Cell volume	1909.7 ± 0.04 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 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	0.0315
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
273519 (current)	2022-03-08	cif/ Adding structures of 7158557, 7158558 via cif-deposit CGI script.	7158558.cif