Crystallography Open Database

Information card for entry 1572153

Preview

Coordinates	1572153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H35 N3 O4
Calculated formula	C42 H35 N3 O4
SMILES	COC(=O)c1cc(c2ccccc2)n(c1C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C[C@H]2C[C@H]1c1cc(C)c2ccccc2c1c1c2c(ccn1)cccc2
Title of publication	Access to distal biaxial atropisomers by iridium catalyzed asymmetric C-H alkylation.
Authors of publication	Hu, Xueqing; Zhao, Yunxu; He, Tong; Niu, Caoyue; Liu, Feipeng; Jia, Wei; Mu, Yi; Li, Xingwei; Rong, Zi-Qiang
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	33
Pages of publication	13541 - 13549
a	11.4007 ± 0.0003 Å
b	12.6971 ± 0.0003 Å
c	23.0034 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3329.88 ± 0.15 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
294471 (current)	2024-09-06	cif/ Updating files of 1572152, 1572153, 1572154, 1572155 Original log message: Adding full bibliography for 1572152--1572155.cif.	1572153.cif
293497	2024-07-23	cif/ Adding structures of 1572152, 1572153, 1572154, 1572155 via cif-deposit CGI script.	1572153.cif