Crystallography Open Database

Information card for entry 1571400

Preview

Coordinates	1571400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5.5 N0.5 O
Calculated formula	C6 H5.5 N0.5 O
Title of publication	Photochemical three-component assembly of tri-substituted oxazoles through a carbenic phosphorus-nitrile hybrid ylide formation/trapping cascade.
Authors of publication	Ye, Xingchen; Pan, Huaijin; Huang, Yong; Chen, Jiean; Wang, Zhaofeng
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	17
Pages of publication	6515 - 6521
a	9.2665 ± 0.0011 Å
b	16.7883 ± 0.0016 Å
c	6.7319 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1047.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291561 (current)	2024-05-05	cif/ Updating files of 1571400, 1571401 Original log message: Adding full bibliography for 1571400--1571401.cif.	1571400.cif
291099	2024-04-06	cif/ Adding structures of 1571400, 1571401 via cif-deposit CGI script.	1571400.cif