Crystallography Open Database

Information card for entry 4033469

Preview

Coordinates	4033469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 O5
Calculated formula	C30 H32 O5
SMILES	O[C@@]12C=CC[C@@H]2[C@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
Title of publication	Vinyl Grignard-Mediated Stereoselective Carbocyclization of Lactone Acetals.
Authors of publication	Hedberg, Christinne; Estrup, Morten; Eikeland, Espen Z.; Jensen, Henrik H.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	2154 - 2165
a	18.8918 ± 0.0003 Å
b	18.8918 ± 0.0003 Å
c	6.39506 ± 0.00013 Å
α	90°
β	90°
γ	120°
Cell volume	1976.61 ± 0.06 Å³
Cell temperature	100 ± 0.12 K
Ambient diffraction temperature	100 ± 0.12 K
Number of distinct elements	3
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227545 (current)	2019-11-12	cif/ Updating files of 4033466, 4033467, 4033468, 4033469, 4033470, 4033471 Original log message: Adding full bibliography for 4033466--4033471.cif.	4033469.cif
205989	2018-02-01	cif/ Adding structures of 4033469 via cif-deposit CGI script.	4033469.cif