Crystallography Open Database

Information card for entry 7157699

Preview

Coordinates	7157699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Cl
Calculated formula	C26 H21 Cl
SMILES	Clc1c2ccccc2c(c2CCC(c12)(c1ccccc1)c1ccccc1)C
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	20.7442 ± 0.0006 Å
b	12.396 ± 0.0003 Å
c	7.5295 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1936.17 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7157699.cif
256216	2020-09-08	cif/ Adding structures of 7157698, 7157699 via cif-deposit CGI script.	7157699.cif