Information card for entry 2214045

Structure parameters

• Chemical name: (3a<i>R</i>,3b<i>S</i>,11a<i>S</i>,R~S~)-3a,3b,4,5,11,11a-hexahydro-10- {[[(1<i>S</i>,2<i>R</i>,4<i>R</i>)-2-hydroxy-7,7-dimethylbicyclo[2.2.1] hept-1-yl]methyl]sulfinyl}-7-methoxy-2-phenyl-1<i>H</i>-naphth[2,1-<i>e</i>] isoindole-1,3(2<i>H</i>)-dione
• Formula: C33 H37 N O5 S
• Calculated formula: C33 H37 N O5 S
• SMILES: S(=O)(C1=C2[C@H]([C@H]3C(=O)N(C(=O)[C@H]3C1)c1ccccc1)CCc1cc(OC)ccc21)C[C@@]12[C@H](O)C[C@@H](CC1)C2(C)C
• Title of publication: An enantiopure azasteroidal derivative bearing an isoborneol sulfinyl residue
• Authors of publication: Aversa, Maria Chiara; Barattucci, Anna; Bonaccorsi, Paola; Faggi, Cristina; Giannetto, Placido
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3319 - o3319
• a: 11.271 ± 0.001 Å
• b: 7.137 ± 0.001 Å
• c: 17.513 ± 0.001 Å
• α: 90°
• β: 91.62 ± 0.001°
• γ: 90°
• Cell volume: 1408.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes