Information card for entry 1567766

Structure parameters

• Chemical name: (1<i>S</i>,3<i>R</i>)-<i>N</i>-{(3<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,17<i>R</i>)-12-Hydroxy-17-[(<i>R</i>)-5-hydroxypentan-2-yl]-10,13-dimethylhexadecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate
• Formula: C35 H57.5 N O3.25
• Calculated formula: C35 H57.495 N O3.25
• Title of publication: (1<i>S</i>,3<i>R</i>)-<i>N</i>-{(3<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,17<i>R</i>)-12-Hydroxy-17-[(<i>R</i>)-5-hydroxypentan-2-yl]-10,13-dimethylhexadecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate
• Authors of publication: Campos Fernandez, Cristian; Procupez-Schtirbu, R.; Soto-Tellini, V. H.; Salazar, J. C.; Jancik, Vojtech
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 10
• Pages of publication: x220947
• a: 11.8289 ± 0.0006 Å
• b: 16.7287 ± 0.0008 Å
• c: 17.7234 ± 0.0009 Å
• α: 116.207 ± 0.0014°
• β: 91.0059 ± 0.0015°
• γ: 100.454 ± 0.0015°
• Cell volume: 3075.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No