Crystallography Open Database

Information card for entry 2007007

2007006 << 2007007 >> 2007008

Preview

Coordinates	2007007.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	rac-3,3-Bis(methoxycarbonyl)-18-oxo-5α,9β-androst-6-en-11,17-dione
Formula	C24 H30 O8
Calculated formula	C24 H30 O8
SMILES	C1CC(C[C@@H]2C=C[C@@H]3[C@H]([C@@]12C)C(=O)C[C@]1([C@H]3CCC1=O)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	8.0693 ± 0.0009 Å
b	10.9292 ± 0.0005 Å
c	24.951 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2200.5 ± 0.3 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	0.0489
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for all reflections	0.1162
Weighted residual factors for significantly intense reflections	0.1161
Goodness-of-fit parameter for all reflections	1.253
Goodness-of-fit parameter for significantly intense reflections	1.255
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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