Information card for entry 2017622

Structure parameters

• Common name: tetradehydrohaliclonacyclamine A
• Chemical name: (1S,16S,17S,31S)-3,20- Diazatetracyclo[15,15,0^1,17^,1^3,31^,1^16,20^]tetratriaconta-6,8,23,25- tetraene
• Formula: C32 H52 N2
• Calculated formula: C32 H52 N2
• SMILES: C1CC/C=C\C=C/CCN2C[C@@H]3[C@@H]4[C@H](CCC1)CN(CC/C=C/C=C\CCCC[C@@H](C3)C2)CC4
• Title of publication: The 293K structure of tetradehydrohaliclonacyclamine A
• Authors of publication: Mudianta, I. Wayan; Garson, Mary J.; Bernhardt, Paul V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o176 - o178
• a: 9.8895 ± 0.0003 Å
• b: 16.1689 ± 0.0005 Å
• c: 18.4642 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2952.47 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes