Crystallography Open Database

Information card for entry 1506177

Preview

Coordinates	1506177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 O4
Calculated formula	C10 H12 O4
SMILES	O1C[C@@]23[C@@H]([C@@H]([C@H]2C1)C(=O)OC)[C@@H]1O[C@H]31.O1C[C@]23[C@H]([C@H]([C@@H]2C1)C(=O)OC)[C@H]1O[C@@H]31
Title of publication	Functionalized oxepines via fragmentation of highly strained epoxides.
Authors of publication	Leyhane, Andrew J.; Snapper, Marc L.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	23
Pages of publication	5183 - 5186
a	6.068 ± 0.0006 Å
b	10.6903 ± 0.001 Å
c	14.2193 ± 0.0014 Å
α	90°
β	92.64 ± 0.002°
γ	90°
Cell volume	921.41 ± 0.15 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0578
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	1506177.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506177.cif
48063	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506177 via cif-deposit CGI script.	1506177.cif