Crystallography Open Database

Information card for entry 1504581

Preview

Coordinates	1504581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 I O3
Calculated formula	C12 H17 I O3
SMILES	IC([C@H]1OC(=O)[C@]2(C1)C=CCC[C@@H]2O)(C)C.IC([C@@H]1OC(=O)[C@@]2(C1)C=CCC[C@H]2O)(C)C
Title of publication	Synthesis of (+/-)-vibralactone.
Authors of publication	Zhou, Quan; Snider, Barry B.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	7
Pages of publication	1401 - 1404
a	6.6159 ± 0.0002 Å
b	24.3508 ± 0.0007 Å
c	8.0178 ± 0.0002 Å
α	90°
β	99.115 ± 0.002°
γ	90°
Cell volume	1275.38 ± 0.06 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Ambient diffracton pressure	100 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for all reflections	0.0564
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0564
Goodness-of-fit parameter for all reflections included in the refinement	1.0143
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504581.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504581.cif
42194	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504581 via cif-deposit CGI script.	1504581.cif