Crystallography Open Database

Information card for entry 4030715

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Structure parameters

Formula	C20 H30 O4
Calculated formula	C20 H30 O4
SMILES	O([C@@H]1C[C@H]([C@]23C=C[C@]([C@@H]4OC(O[C@H]24)(C)C)(C([C@@H]13)(C)C)C)C)C(=O)C.O([C@H]1C[C@@H]([C@@]23C=C[C@@]([C@H]4OC(O[C@@H]24)(C)C)(C([C@H]13)(C)C)C)C)C(=O)C
Title of publication	Chemoenzymatic Routes to Enantiomerically Enriched and Polyoxygenated Perhydro-3,5a-methanoindeno[4,5-c]furans Related to the Tashironin Class of Sesquiterpene.
Authors of publication	Sharma, Mukesh K.; Banwell, Martin Gerhardt; Willis, Anthony Creswick
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Pages of publication	150224113214000
a	7.1052 ± 0.0002 Å
b	8.8559 ± 0.0003 Å
c	15.3747 ± 0.0006 Å
α	101.83 ± 0.002°
β	92.394 ± 0.002°
γ	98.705 ± 0.003°
Cell volume	933.31 ± 0.06 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0729
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for all reflections	0.1038
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	0.9721
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030715.cif
178486	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030715.cif
132394	2015-02-25	cif/ Adding structures of 4030715 via cif-deposit CGI script.	4030715.cif