Crystallography Open Database

Information card for entry 4033467

Preview

Coordinates	4033467.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 O5
Calculated formula	C32 H36 O5
SMILES	O([C@@H]1[C@@](O)(C=C)[C@@H]([C@H](O)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)CC=C)Cc1ccccc1
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	8.9952 ± 0.0005 Å
b	10.1174 ± 0.0006 Å
c	15.183 ± 0.0008 Å
α	90°
β	90.099 ± 0.005°
γ	90°
Cell volume	1381.77 ± 0.13 Å³
Cell temperature	100 ± 0.16 K
Ambient diffraction temperature	100 ± 0.16 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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
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.	4033467.cif
205987	2018-02-01	cif/ Adding structures of 4033467 via cif-deposit CGI script.	4033467.cif