Crystallography Open Database

Information card for entry 2007005

2007004 << 2007005 >> 2007006

Preview

Coordinates	2007005.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(4Z,10E,12Z)-[1R^^,14S^^]-1,8,8-Tris(methoxycarbonyl)-5-methyl-3,17- dioxobicyclo[12.3.0]heptadeca-4,10,12-triene
Formula	C24 H30 O8
Calculated formula	C24 H30 O8
SMILES	C1CC(CC=CC=C[C@H]2[C@](CC(=O)C=C1C)(C(=O)CC2)C(=O)OC)(C(=O)OC)C(=O)OC.C1CC(CC=CC=C[C@@H]2[C@@](CC(=O)C=C1C)(C(=O)CC2)C(=O)OC)(C(=O)OC)C(=O)OC
Title of publication	Crystallographic Evidence of [1,5]Prototropic Shifts Occurring upon Transannular Diels–Alder Reaction of a 14-Membered Macrocycle leading to a 5α-Steroid Skeleton
Authors of publication	Drouin, Marc; Couturier, Michel; Deslongchamps, Pierre
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	2
Pages of publication	256 - 261
a	7.6575 ± 0.0005 Å
b	11.9173 ± 0.0009 Å
c	25.561 ± 0.002 Å
α	92.44 ± 0.007°
β	97.574 ± 0.006°
γ	90.558 ± 0.007°
Cell volume	2309.9 ± 0.3 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 1 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	0.0644
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for all reflections	0.1575
Weighted residual factors for significantly intense reflections	0.1375
Goodness-of-fit parameter for all reflections	1.1
Goodness-of-fit parameter for significantly intense reflections	1.081
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.