Information card for entry 2213577

Structure parameters

• Common name: Cyclobuxophyllinine M
• Chemical name: 17-ethylidene-4,4,13,14-tetramethyl-3- methylaminododecahydrocyclopropa[9,10]cyclopenta[<i>a</i>]phenanthren-16-one
• Formula: C25 H39 N O
• Calculated formula: C25 H39 N O
• SMILES: O=C1/C(=C/C)[C@@]2([C@@](C1)([C@H]1[C@]3(CC2)C[C@@]23[C@@H](CC1)C([C@@H](NC)CC2)(C)C)C)C
• Title of publication: Cyclobuxophyllinine M, an alkaloid from <i>Buxus microphylla</i>
• Authors of publication: Hai-Feng Liu; Xiao-Qing Wu; Yan-Bing Duan; Min Ji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2194 - o2195
• a: 7.1102 ± 0.0013 Å
• b: 11.054 ± 0.002 Å
• c: 27.294 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2145.2 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes