Information card for entry 2004813

Structure parameters

• Formula: C40 H44 N4 O8
• Calculated formula: C40 H44 N4 O8
• SMILES: C1=C2N(C(=O)/C1=C1\C=C3N(C1=O)[C@H](C(=O)OC)Cc1c4ccccc4[nH]c31)[C@H](C(=O)OC)Cc1c3ccccc3[nH]c21.C(C)(C)(C)O.C(C)(C)(C)O
• Title of publication: Trichotomine Dimethyl Ester
• Authors of publication: Iijima, K.; Irikawa, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1003 - 1006
• a: 10.74 ± 0.002 Å
• b: 35.173 ± 0.005 Å
• c: 10.057 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3799.1 ± 1.2 ų
• Cell temperature: 296 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 significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0514
• Goodness-of-fit parameter for significantly intense reflections: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No