Crystallography Open Database

Information card for entry 7127411

Preview

Coordinates	7127411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 Cl2 N O6
Calculated formula	C23 H23 Cl2 N O6
SMILES	Clc1ccc(C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1
Title of publication	Bench-stable imine surrogates for the one-pot and catalytic asymmetric synthesis of α-amino esters/ketones.
Authors of publication	Xu, Huacheng; Nazli, Adila; Zou, Cheng; Wang, Zhi-Peng; He, Yun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	91
Pages of publication	14243 - 14246
a	12.3959 ± 0.00015 Å
b	12.3959 ± 0.00015 Å
c	13.34104 ± 0.00013 Å
α	90°
β	90°
γ	120°
Cell volume	1775.32 ± 0.03 Å³
Cell temperature	293.07 ± 0.1 K
Ambient diffraction temperature	293.07 ± 0.1 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1506
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
260685 (current)	2021-01-07	cif/ Updating files of 7127411 Original log message: Adding full bibliography for 7127411.cif.	7127411.cif
258350	2020-10-14	cif/ Adding structures of 7127411 via cif-deposit CGI script.	7127411.cif