Crystallography Open Database

Information card for entry 4111270

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Structure parameters

Formula	C21 H30 O3
Calculated formula	C21 H30 O3
SMILES	O([C@H]1CCCC[C@@H]1c1ccccc1)C(=O)[C@@H](O)[C@H](C(=C)C)C(C)C.O([C@@H]1CCCC[C@H]1c1ccccc1)C(=O)[C@H](O)[C@@H](C(=C)C)C(C)C
Title of publication	Total Synthesis of (-)-Heptemerone B and (-)-Guanacastepene E
Authors of publication	Aubry K. Miller; Chambers C. Hughes; Joshua J. Kennedy-Smith; Stefan N. Gradl; Dirk Trauner
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	17057 - 17062
a	6.768 ± 0.001 Å
b	10.522 ± 0.002 Å
c	14.194 ± 0.003 Å
α	108.49 ± 0.002°
β	96.165 ± 0.003°
γ	93.944 ± 0.003°
Cell volume	947.4 ± 0.3 Å³
Cell temperature	108.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for all reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.482
Diffraction radiation wavelength	0.7107 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.	4111270.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111270.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111270.cif
60795	2012-06-18	cif/ Adding structures of 4111270 via cif-deposit CGI script.	4111270.cif