Crystallography Open Database

Information card for entry 1571299

Preview

Coordinates	1571299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 O
Calculated formula	C26 H24 O
SMILES	O(c1c2c(CC[C@@]3(C(=C[C@H]23)c2ccccc2)Cc2ccccc2)ccc1)C.O(c1c2c(CC[C@]3(C(=C[C@@H]23)c2ccccc2)Cc2ccccc2)ccc1)C
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	22.7125 ± 0.0003 Å
b	7.217 ± 0.0001 Å
c	22.9642 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3764.2 ± 0.09 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 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.	1571299.cif
290652	2024-03-27	cif/ Adding structures of 1571298, 1571299, 1571300 via cif-deposit CGI script.	1571299.cif