Crystallography Open Database

Information card for entry 1570969

Preview

Coordinates	1570969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 N O2
Calculated formula	C27 H19 N O2
SMILES	O=C(c1ccccc1)/C=C1/N(c2ccc3ccccc3c2C)C(=O)c2c1cccc2
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	8.0198 ± 0.0003 Å
b	9.4799 ± 0.0004 Å
c	13.7043 ± 0.0006 Å
α	103.446 ± 0.002°
β	97.519 ± 0.002°
γ	102.443 ± 0.002°
Cell volume	971.41 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1570969.cif
289776	2024-02-10	cif/ Adding structures of 1570969, 1570970, 1570971 via cif-deposit CGI script.	1570969.cif