Crystallography Open Database

Information card for entry 1570970

Preview

Coordinates	1570970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.5 H22 N O2.5
Calculated formula	C28.5 H22 N O2.5
Title of publication	Organocatalytic enantioselective synthesis of C<sub>sp<sub>2</sub></sub>-N atropisomers <i>via</i> formal C<sub>sp<sub>2</sub></sub>-O bond amination.
Authors of publication	Qian, Chenxiao; Huang, Jing; Huang, Tingting; Song, Lijuan; Sun, Jianwei; Li, Pengfei
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	11
Pages of publication	3893 - 3900
a	28.218 ± 0.002 Å
b	10.8756 ± 0.0007 Å
c	17.0557 ± 0.0012 Å
α	90°
β	124.15 ± 0.002°
γ	90°
Cell volume	4331.7 ± 0.5 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
290856 (current)	2024-04-05	cif/ Updating files of 1570969, 1570970, 1570971 Original log message: Adding full bibliography for 1570969--1570971.cif.	1570970.cif
289776	2024-02-10	cif/ Adding structures of 1570969, 1570970, 1570971 via cif-deposit CGI script.	1570970.cif