Crystallography Open Database

Information card for entry 4130357

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Structure parameters

Formula	C11 H18 O7
Calculated formula	C11 H18 O7
SMILES	OC(=O)[C@@H](O)[C@@H]1O[C@@H](CC1)[C@@](O)(C)C(=O)OCC.OC(=O)[C@H](O)[C@H]1O[C@H](CC1)[C@](O)(C)C(=O)OCC
Title of publication	Tandem Olefin Metathesis/Oxidative Cyclization: Synthesis of Tetrahydrofuran Diols from Simple Olefins.
Authors of publication	Dornan, Peter K.; Lee, Daniel; Grubbs, Robert H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	20
Pages of publication	6372 - 6375
a	12.0771 ± 0.0004 Å
b	10.1622 ± 0.0004 Å
c	11.7693 ± 0.0004 Å
α	90°
β	117.15 ± 0.0012°
γ	90°
Cell volume	1285.29 ± 0.08 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	0.0374
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130357.cif
240820	2019-11-25	cif/ Adding structures of 4130357 via cif-deposit CGI script.	4130357.cif