Crystallography Open Database

Information card for entry 7155298

Preview

Structure parameters

Formula	C24 H23 N2 O3 P
Calculated formula	C24 H23 N2 O3 P
SMILES	P(=O)(N[C@](c1ccccc1)(C(=O)OCC)CC#N)(c1ccccc1)c1ccccc1
Title of publication	Enantioselective synthesis of α,α-disubstituted α-amino acids via direct catalytic asymmetric addition of acetonitrile to α-iminoesters.
Authors of publication	Lin, Shaoquan; Kumagai, Naoya; Shibasaki, Masakatsu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	41
Pages of publication	9725 - 9730
a	10.0376 ± 0.00018 Å
b	11.6437 ± 0.0002 Å
c	18.2329 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2130.97 ± 0.06 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0706
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1523
Goodness-of-fit parameter for all reflections included in the refinement	1.277
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155298.cif
188286	2016-11-08	cif/ Updating files of 7155298 Original log message: Adding full bibliography for 7155298.cif.	7155298.cif
186973	2016-10-06	cif/ Adding structures of 7155298 via cif-deposit CGI script.	7155298.cif