Crystallography Open Database

Information card for entry 4117981

Preview

Structure parameters

Formula	C16 H27 I O2
Calculated formula	C16 H27 I O2
SMILES	IC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@]1(OC=O)C)(C)C)C
Title of publication	Scalable, Divergent Synthesis of Meroterpenoids via "Borono-sclareolide"
Authors of publication	Darryl D. Dixon; Jonathan W. Lockner; Qianghui Zhou; Phil S. Baran
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8432 - 8435
a	9.7979 ± 0.0009 Å
b	5.9478 ± 0.0005 Å
c	13.9756 ± 0.0012 Å
α	90°
β	94.997 ± 0.001°
γ	90°
Cell volume	811.35 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0204
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0463
Weighted residual factors for all reflections included in the refinement	0.0473
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117981.cif
178950	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117981.cif
75124	2013-03-07	cif/ Adding structures of 4117981 via cif-deposit CGI script.	4117981.cif