Crystallography Open Database

Information card for entry 1571300

Preview

Coordinates	1571300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 F3 N O2
Calculated formula	C32 H28 F3 N O2
SMILES	FC(F)(F)c1ccc(N[C@H]2c3c(OC)cccc3CC[C@@]2(Cc2ccccc2)C(=O)c2ccccc2)cc1.FC(F)(F)c1ccc(N[C@@H]2c3c(OC)cccc3CC[C@]2(Cc2ccccc2)C(=O)c2ccccc2)cc1
Title of publication	Visible-light-enabled stereoselective synthesis of functionalized cyclohexylamine derivatives <i>via</i> [4 + 2] cycloadditions.
Authors of publication	Lu, Yi-Nan; Che, Chao; Zhen, Guangjin; Chang, Xin; Dong, Xiu-Qin; Wang, Chun-Jiang
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	17
Pages of publication	6507 - 6514
a	9.5911 ± 0.0001 Å
b	23.4883 ± 0.0004 Å
c	11.486 ± 0.0002 Å
α	90°
β	97.703 ± 0.001°
γ	90°
Cell volume	2564.2 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
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
291564 (current)	2024-05-05	cif/ Updating files of 1571298, 1571299, 1571300 Original log message: Adding full bibliography for 1571298--1571300.cif.	1571300.cif
290652	2024-03-27	cif/ Adding structures of 1571298, 1571299, 1571300 via cif-deposit CGI script.	1571300.cif