Crystallography Open Database

Information card for entry 7109017

Preview

Coordinates	7109017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 Cl N O5
Calculated formula	C19 H20 Cl N O5
SMILES	Clc1ccc(N[C@@H](C(=O)OCC)[C@H](O)C(=O)c2ccc(OC)cc2)cc1
Title of publication	A highly enantioselective four-component reaction for the efficient construction of chiral beta-hydroxy-alpha-amino acid derivatives
Authors of publication	Yu Qian; Changcheng Jing; Shunying Liu; Wenhao Hu
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	2700
a	5.5633 ± 0.0002 Å
b	18.1464 ± 0.0005 Å
c	18.1598 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1833.3 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0339
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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