Crystallography Open Database

Information card for entry 7247835

Preview

Coordinates	7247835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 N2
Calculated formula	C23 H24 N2
SMILES	N1(Cc2ccccc2)CN[C@@H](c2ccc(c3ccccc3)cc2)CC1
Title of publication	Iridium-catalyzed asymmetric, complete hydrogenation of pyrimidinium salts under batch and flow
Authors of publication	Yang, Zhi; Chen, Yu; Wan, Linxi; Li, Yuxiao; Chen, Dan; Tao, Jianlin; Tang, Pei; Chen, Fen-Er
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	1
Pages of publication	317 - 322
a	15.156 ± 0.0003 Å
b	6.0528 ± 0.0001 Å
c	20.8658 ± 0.0004 Å
α	90°
β	104.934 ± 0.001°
γ	90°
Cell volume	1849.5 ± 0.06 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289567 (current)	2024-02-04	cif/ Updating files of 7247835 Original log message: Adding full bibliography for 7247835.cif.	7247835.cif
288064	2023-12-06	cif/ Adding structures of 7247835 via cif-deposit CGI script.	7247835.cif