Crystallography Open Database

Information card for entry 4033466

Preview

Coordinates	4033466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H42 O7
Calculated formula	C35 H42 O7
SMILES	O(C(=O)[C@@]12OC(=O)[C@](CC2)(C1(C)C)C)[C@H]1[C@H]([C@@](O)([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1)C=C)CC=C
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	11.2892 ± 0.0015 Å
b	8.9842 ± 0.0011 Å
c	14.7594 ± 0.0018 Å
α	90°
β	96.296 ± 0.005°
γ	90°
Cell volume	1487.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0364
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
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.	4033466.cif
205986	2018-02-01	cif/ Adding structures of 4033466 via cif-deposit CGI script.	4033466.cif