Information card for entry 1518087

Structure parameters

• Common name: Tronoharine
• Formula: C21 H24 N2 O2
• Calculated formula: C21 H24 N2 O2
• SMILES: C12[C@@]34CCN5CC[C@H](C=1C[C@H](C(=O)N2c1c3cccc1)O)[C@H](CC)[C@H]45
• Title of publication: Cytotoxic vobasine, tacaman, and corynanthe-tryptamine bisindole alkaloids from Tabernaemontana and structure revision of tronoharine.
• Authors of publication: Sim, Dawn Su-Yin; Chong, Kam-Weng; Nge, Choy-Eng; Low, Yun-Yee; Sim, Kae-Shin; Kam, Toh-Seok
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 11
• Pages of publication: 2504 - 2512
• a: 9.1808 ± 0.0003 Å
• b: 11.2481 ± 0.0003 Å
• c: 16.7513 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1729.85 ± 0.09 ų
• Cell temperature: 100.1 ± 0.6 K
• Ambient diffraction temperature: 100.1 ± 0.6 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: 0.035
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No