Crystallography Open Database

Information card for entry 2008523

2008522 << 2008523 >> 2008524

Preview

Coordinates	2008523.cif
Original IUCr paper	HTML

Structure parameters

Common name	acetylated illustrol
Chemical name	3'-14-epoxy-4',15-dioxaandrost-5-en-3β-yl acetate
Formula	C22 H30 O5
Calculated formula	C22 H30 O5
SMILES	O1[C@H]2O[C@]34O[C@H]([C@@H]2[C@]4(CC[C@H]2[C@H]3CC=C3C[C@@H](OC(=O)C)CC[C@]23C)C)C1
Title of publication	A new 14:15-seco-15-norpregnane derivative from <i>Mandevilla illustris</i> Woodson (Apocynaceae)
Authors of publication	Vencato, Ivo; Niero, Rivaldo; Montanari, João L.; Calixto, João B.; Sant'Ana, Antonio E. G.; Yunes, Rosendo A.
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	5
Pages of publication	827 - 829
a	8.144 ± 0.002 Å
b	10.004 ± 0.002 Å
c	24.101 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1963.6 ± 0.7 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	0.067
Residual factor for significantly intense reflections	0.045
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.