Crystallography Open Database

Information card for entry 1565910

Preview

Coordinates	1565910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O3
Calculated formula	C16 H13 N O3
SMILES	O=C1N(C(O)(c2c1cccc2)C(=O)C)c1ccccc1
Title of publication	The Morita–Baylis–Hillman reaction for non-electron-deficient olefins enabled by photoredox catalysis
Authors of publication	Li, Long-Hai; Wei, Hao-Zhao; Wei, Yin; Shi, Min
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	5
Pages of publication	1478 - 1483
a	8.8242 ± 0.0003 Å
b	7.5306 ± 0.0002 Å
c	19.3128 ± 0.0006 Å
α	90°
β	96.98 ± 0.001°
γ	90°
Cell volume	1273.85 ± 0.07 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
272572 (current)	2022-02-04	cif/ Updating files of 1565910, 1565911, 1565912, 1565913 Original log message: Adding full bibliography for 1565910--1565913.cif.	1565910.cif
271815	2022-01-06	cif/ Adding structures of 1565910, 1565911, 1565912, 1565913 via cif-deposit CGI script.	1565910.cif