Information card for entry 2219791

Structure parameters

• Common name: Spiro[3-phenyl-5-(3,4,5-trimethoxyphenyl)-2-ethoxycarbonyl pyrrolidine-4,31-estrone]
• Chemical name: Ethyl 3-hydroxy-13-methyl-4'-phenyl-2'-(3,4,5-trimethoxyphenyl)- 6,7,8,9,11,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene- 16,3'-pyrrolidine]-5'-carboxylate
• Formula: C39 H45 N O7
• Calculated formula: C39 H45 N O7
• SMILES: [C@H]1([C@@H](C(=O)OCC)N[C@H]([C@]21C(=O)[C@@]1(CC[C@H]3c4ccc(cc4CC[C@@H]3[C@H]1C2)O)C)c1cc(c(c(c1)OC)OC)OC)c1ccccc1
• Title of publication: Ethyl 3-hydroxy-13-methyl-4'-phenyl-2'-(3,4,5-trimethoxyphenyl)-6,7,8,9,11,12,13,14,15,16-decahydrospiro[cyclopenta[<i>a</i>]phenanthrene-16,3'-pyrrolidine]-5'-carboxylate
• Authors of publication: Kamala, E. Theboral Sugi; Murugan, R.; Nirmala, S.; Sudha, L.; Narayanan, S. Sriman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2219 - o2220
• a: 26.1776 ± 0.0006 Å
• b: 10.3379 ± 0.0002 Å
• c: 13.6631 ± 0.0003 Å
• α: 90°
• β: 91.125 ± 0.001°
• γ: 90°
• Cell volume: 3696.81 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes