Information card for entry 1506123

Structure parameters

• Formula: C34 H46 N3 O9
• Calculated formula: C34 H46 N3 O9
• SMILES: O=C1N2c3c(OC)cccc3[C@@]3(O)CCN([C@@H](CC1)[C@@]23c1c(O)c(OC)c2N(CCc2c1)C)C(=O)OC(C)(C)C.CCO[C@H](C)O.O=C1N2c3c(OC)cccc3[C@]3(O)CCN([C@H](CC1)[C@]23c1c(O)c(OC)c2N(CCc2c1)C)C(=O)OC(C)(C)C.CCO[C@@H](C)O
• Title of publication: Studies of new indole alkaloid coupling methods for the synthesis of haplophytine.
• Authors of publication: Rege, Pankaj D.; Tian, Yuan; Corey, E. J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 3117 - 3120
• a: 31.189 ± 0.005 Å
• b: 16.501 ± 0.003 Å
• c: 14.102 ± 0.002 Å
• α: 90°
• β: 113.036 ± 0.004°
• γ: 90°
• Cell volume: 6678.9 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No