Crystallography Open Database

Information card for entry 4035650

Preview

Coordinates	4035650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18
Calculated formula	C19 H18
SMILES	c1cc2[C@@H]3[C@@H](C(=C(C3)C)c3ccccc3)Cc2cc1.c1cc2[C@H]3[C@H](C(=C(C3)C)c3ccccc3)Cc2cc1
Title of publication	Stereocontrolled Construction of 1-Vinylindanes via Intramolecular Cyclization of o-Cinnamyl Chalcones.
Authors of publication	Hsueh, Nein-Chen; Lai, Kai-Shang; Chang, Meng-Yang
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	18
Pages of publication	11415 - 11424
a	11.1361 ± 0.0007 Å
b	7.7797 ± 0.0004 Å
c	30.9551 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2681.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
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	0.0522
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
227099 (current)	2019-11-11	cif/ Adding structures of 4035650, 4035651 via cif-deposit CGI script.	4035650.cif