Crystallography Open Database

Information card for entry 2013038

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Structure parameters

Common name	2'3'-dehydrosalannol
Chemical name	methyl (2aS,3R,5R,5aS,6S,6aS,8R,9aS,10aR,10bR,10cS)]- 8-(3-furyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3-hydroxy- 2a,5a,6a,7-tetramethyl-5-(3-methylbut-2-enoyloxy)-2H,3H- cyclopenta[4',5']furo[2',3':6,5]benzo[cd]isobenzofuran-6-acetate
Formula	C32 H42 O8
Calculated formula	C32 H42 O8
SMILES	O([C@H]1C[C@@H](O)[C@@]2([C@@H]3[C@@H](OC2)[C@H]2O[C@H]4C([C@]2([C@@H]([C@@]13C)CC(=O)OC)C)=C([C@@H](C4)c1cocc1)C)C)C(=O)C=C(C)C
Title of publication	2',3'-Dehydrosalannol
Authors of publication	Malathi, R; Rajan, S. S.; Gopalakrishnan, Geetha; Suresh, G.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	11
Pages of publication	o681 - o682
a	7.22 ± 0.002 Å
b	12.728 ± 0.002 Å
c	32.21 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2960 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.091
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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