Crystallography Open Database

Information card for entry 2200327

2200326 << 2200327 >> 2200328

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Structure parameters

Chemical name	dimethyl(Z)-[(8aS,2R, 4aR, 4bR)-8a-methoxycarbonyl-1,4a,7- -trimethyl-8-oxo-2,3,4,4a,4b,5,8,8a,9,10-decahydro- -phenanthren-2-yl]-2-butenedioate
Formula	C25 H32 O7
Calculated formula	C25 H32 O7
SMILES	C1C[C@H](C(=C2CC[C@@]3([C@@H]([C@@]12C)CC=C(C3=O)C)C(=O)OC)C)/C(=C/C(=O)OC)C(=O)OC
Title of publication	The product of a regiospecific and stereoselective ene-reaction of a polycyclic terpenoid system
Authors of publication	Abad, Antonio; Agulló, Consuelo; Cuñat, Ana C.; Navarro, Ismael; Ramírez de Arellano, Carmen
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	6
Pages of publication	o553 - o554
a	11.81 ± 0.002 Å
b	13.985 ± 0.003 Å
c	14.434 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2384 ± 0.8 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	0.0778
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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