Crystallography Open Database

Information card for entry 4117980

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Structure parameters

Formula	C15 H27 B O2
Calculated formula	C15 H27 B O2
SMILES	O1[C@]2([C@@H](CB1O)[C@@]1([C@@H](CC2)C(CCC1)(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	7.5496 ± 0.0002 Å
b	11.4129 ± 0.0003 Å
c	17.1245 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1475.5 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4117980.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4117980.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.	4117980.cif
75123	2013-03-07	cif/ Adding structures of 4117980 via cif-deposit CGI script.	4117980.cif