Crystallography Open Database

Information card for entry 4104437

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Structure parameters

Formula	C11 H20 O3
Calculated formula	C11 H20 O3
SMILES	O=C(O)[C@]1([C@H](O)[C@@H](CC1)C)CC(C)C.O=C(O)[C@@]1([C@@H](O)[C@H](CC1)C)CC(C)C
Title of publication	Selective Reductions of Cyclic 1,3-Diesters Using SmI2 and H2O
Authors of publication	Giuditta Guazzelli; Sara De Grazia; Karl D. Collins; Hiroshi Matsubara; Malcolm Spain; David J. Procter
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	7214 - 7215
a	14.141 ± 0.004 Å
b	14.141 ± 0.004 Å
c	11.289 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2257.4 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1745
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104437.cif
178790	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/44.	4104437.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104437.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104437.cif
29461	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104437 via cif-deposit CGI script.	4104437.cif