Crystallography Open Database

Information card for entry 4035651

Preview

Coordinates	4035651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 O6
Calculated formula	C31 H34 O6
SMILES	O1COc2c1cc(/C=C/[C@H]1[C@H]([C@H](O)c3ccccc3)Cc3cc(OC)c(OC)cc13)cc2.O1CCCC1.O1COc2c1cc(/C=C/[C@@H]1[C@@H]([C@@H](O)c3ccccc3)Cc3cc(OC)c(OC)cc13)cc2.O1CCCC1
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	11.796 ± 0.003 Å
b	17.15 ± 0.005 Å
c	13.523 ± 0.004 Å
α	90°
β	110.944 ± 0.007°
γ	90°
Cell volume	2555 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1677
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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.	4035651.cif