Crystallography Open Database

Information card for entry 7157698

Preview

Coordinates	7157698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H23 Cl
Calculated formula	C31 H23 Cl
SMILES	Clc1c2c(c(c3c1cccc3)c1ccccc1)CCC2(c1ccccc1)c1ccccc1
Title of publication	Rapid construction of cyclopenta[<i>b</i>]naphthalene frameworks from propargylic alcohol tethered methylenecyclopropanes.
Authors of publication	Wei, Hao-Zhao; Li, Quan-Zhe; Wei, Yin; Shi, Min
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	37
Pages of publication	7396 - 7400
a	12.1573 ± 0.0013 Å
b	12.3663 ± 0.0013 Å
c	15.5243 ± 0.0014 Å
α	90°
β	107.422 ± 0.003°
γ	90°
Cell volume	2226.9 ± 0.4 Å³
Cell temperature	192 ± 2 K
Ambient diffraction temperature	192 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258949 (current)	2020-11-06	cif/ Updating files of 7157698, 7157699 Original log message: Adding full bibliography for 7157698--7157699.cif.	7157698.cif
256216	2020-09-08	cif/ Adding structures of 7157698, 7157699 via cif-deposit CGI script.	7157698.cif