Crystallography Open Database

Information card for entry 1555308

Preview

Coordinates	1555308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O3
Calculated formula	C17 H13 N O3
SMILES	O=C1O[C@@H](c2ccccc12)C[C@H](O)c1ccc(cc1)C#N
Title of publication	Dynamic Kinetic Resolution of Phthalides via Asymmetric Transfer Hydrogenation: A Strategy Constructs 1,3-Distereocentered 3-(2-Hydroxy-2-arylethyl)isobenzofuran-1(3H)-one.
Authors of publication	Cheng, Tanyu; Ye, Qunqun; Zhao, Qiankun; Liu, Guohua
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	20
Pages of publication	4972 - 4975
a	7.1386 ± 0.0001 Å
b	8.0009 ± 0.0001 Å
c	23.6032 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1348.1 ± 0.03 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 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	0.0322
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238457 (current)	2019-11-24	cif/ Adding structures of 1555308 via cif-deposit CGI script.	1555308.cif