Crystallography Open Database

Information card for entry 1506214

Preview

Coordinates	1506214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 O6
Calculated formula	C11 H18 O6
SMILES	OC(=O)[C@@H]1CC[C@@](O)(C(=O)OC)[C@H](O)[C@H](C1)C.OC(=O)[C@H]1CC[C@](O)(C(=O)OC)[C@@H](O)[C@@H](C1)C
Title of publication	Synthetic studies on the MARDi cascade: stereoselective synthesis of heterocyclic seven-membered rings.
Authors of publication	Coquerel, Yoann; Bensa, David; Doutheau, Alain; Rodriguez, Jean
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	21
Pages of publication	4819 - 4822
a	12.417 ± 0.001 Å
b	5.357 ± 0.0003 Å
c	18.569 ± 0.002 Å
α	90 ± 0.01°
β	96.63 ± 0.005°
γ	90 ± 0.01°
Cell volume	1226.91 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0881
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.1874
Weighted residual factors for all reflections included in the refinement	0.197
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
176729 (current)	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.	1506214.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506214.cif
48097	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506214 via cif-deposit CGI script.	1506214.cif