Crystallography Open Database

Information card for entry 4033045

Preview

Coordinates	4033045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 N O3
Calculated formula	C17 H12 N O3
SMILES	c12ccccc1O[C@@]1(C2=O)C(=O)NC[C@H]1c1ccccc1
Title of publication	Diastereo- and Enantioselective Synthesis of 2,2-Disubstituted Benzofuran-3-one Bearing Adjacent Quaternary and Tertiary Stereocenters.
Authors of publication	Sivamuthuraman, Koilpitchai; Kumarswamyreddy, Nandarapu; Kesavan, Venkitasamy
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	20
Pages of publication	10812 - 10822
a	12.3456 ± 0.0009 Å
b	8.7625 ± 0.0005 Å
c	19.7466 ± 0.0014 Å
α	90°
β	101.307 ± 0.003°
γ	90°
Cell volume	2094.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1142
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202602 (current)	2017-11-06	cif/ Adding structures of 4033045 via cif-deposit CGI script.	4033045.cif