Information card for entry 7150453

Structure parameters

• Chemical name: (2S)-2-((1R,8aR)-8a-methyl-1,2,3,4,6,7,8,8a-octahydro-1-naphthyl)propyl N-((1S)-1-(1-naphthyl)ethyl)carbamate
• Formula: C27 H35 N O2
• Calculated formula: C27 H35 N O2
• SMILES: C1=C2[C@](CCC1)([C@H](CCC2)[C@@H](C)COC(=O)N[C@H](c1cccc2ccccc12)C)C
• Title of publication: Synthesis, biological activity, and conformational analysis of CD-ring modified trans-decalin 1α,25-dihydroxyvitamin D analogsElectronic supplementary information (ESI) available: Further experimental details. See http://www.rsc.org/suppdata/ob/b2/b209147j/
• Authors of publication: Chen, Yong-Jun; Gao, Ling-Jie; Murad, Ibrahim; Verstuyf, Annemieke; Verlinden, Lieve; Verboven, Christel; Bouillon, Roger; Viterbo, Davide; Milanesio, Marco; Van Haver, Dirk; Vandewalle, Maurits; De Clercq, Pierre J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 257
• a: 12.368 ± 0.003 Å
• b: 17.711 ± 0.004 Å
• c: 21.575 ± 0.004 Å
• α: 90°
• β: 92.382 ± 0.004°
• γ: 90°
• Cell volume: 4721.9 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No