Crystallography Open Database

Information card for entry 1506550

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Structure parameters

Formula	C9 H14 O4
Calculated formula	C9 H14 O4
SMILES	[C@@H]1(CC[C@]2([C@@]1(C)O)CCOC2=O)O.[C@H]1(CC[C@@]2([C@]1(C)O)CCOC2=O)O
Title of publication	Samarium diiodide-catalyzed diastereoselective pinacol couplings.
Authors of publication	Aspinall, Helen C.; Greeves, Nicholas; Valla, Carine
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	10
Pages of publication	1919 - 1922
a	9.9387 ± 0.0013 Å
b	11.7542 ± 0.0016 Å
c	15.485 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1809 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506550.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506550.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506550.cif
50394	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506550 via cif-deposit CGI script.	1506550.cif