Crystallography Open Database

Information card for entry 7132951

Preview

Coordinates	7132951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 Cl N O2
Calculated formula	C26 H22 Cl N O2
SMILES	Clc1ccc(C(=O)C[C@@]23[C@](C)(C(=O)N(c4c3cccc4)C)Cc3c2cccc3)cc1.Clc1ccc(C(=O)C[C@]23[C@@](C)(C(=O)N(c4c3cccc4)C)Cc3c2cccc3)cc1
Title of publication	Regioselective synthesis of N-containing polycyclic compounds <i>via</i> radical annulation cyclization of 1,7-dienes with aldehydes.
Authors of publication	Sui, Jia-Li; Zhong, Long-Jin; Xiong, Bi-Quan; Tang, Ke-Wen; Liu, Yu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	36
Pages of publication	4834 - 4837
a	7.7575 ± 0.0002 Å
b	11.8553 ± 0.0003 Å
c	12.4714 ± 0.0003 Å
α	68.379 ± 0.002°
β	88.015 ± 0.002°
γ	75.886 ± 0.002°
Cell volume	1032.14 ± 0.05 Å³
Cell temperature	99.98 ± 0.15 K
Ambient diffraction temperature	99.98 ± 0.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.0401
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
291545 (current)	2024-05-05	cif/ Updating files of 7132951 Original log message: Adding full bibliography for 7132951.cif.	7132951.cif
291165	2024-04-11	cif/ Adding structures of 7132951 via cif-deposit CGI script.	7132951.cif