Information card for entry 7154460

Structure parameters

• Formula: C37 H36 N2 O7
• Calculated formula: C37 H36 N2 O7
• SMILES: O([C@H]1C2=C([C@@H](c3ccccc3)C[C@H](OCC)O2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1)CC.N1(c2ccccc2)C(=O)C=CC1=O.O([C@@H]1C2=C([C@H](c3ccccc3)C[C@@H](OCC)O2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1)CC.N1(c2ccccc2)C(=O)C=CC1=O
• Title of publication: Stereo-controlled synthesis of polyheterocycles via the diene-transmissive hetero-Diels-Alder reaction of β,γ-unsaturated α-keto esters.
• Authors of publication: Otani, Takashi; Tamai, Yumiko; Seki, Kazunori; Kikuchi, Tomohiro; Miyazawa, Taiichiro; Saito, Takao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5875 - 5879
• a: 9.9745 ± 0.0019 Å
• b: 13.598 ± 0.004 Å
• c: 14.519 ± 0.003 Å
• α: 62.086 ± 0.003°
• β: 69.92 ± 0.002°
• γ: 84.326 ± 0.003°
• Cell volume: 1629.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No