Information card for entry 4026366

Structure parameters

• Formula: C58 H58 N6 O8
• Calculated formula: C58 H58 N6 O8
• SMILES: O(C)c1ccc(cc1)C1=NN=C(C21N(C(=O)C2(C)C)c1ccccc1)c1ccc(OC)cc1.O(C)c1ccc(cc1)C1=NN=C(C21N(C(=O)C2(C)C)c1ccccc1)c1ccc(OC)cc1.O=C(OCC)C
• Title of publication: Interaction of β-Lactam Carbenes with 3,6-Diphenyltetrazines: A Five-Step Cascade Reaction for the Direct Construction of Indeno[2,1-b]pyrrol-2-ones
• Authors of publication: Juan Xing; Xiao-Rong Wang; Cai-Xia Yan; Ying Cheng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4746 - 4752
• a: 29.316 ± 0.011 Å
• b: 7.455 ± 0.003 Å
• c: 23.171 ± 0.008 Å
• α: 90°
• β: 103.778 ± 0.003°
• γ: 90°
• Cell volume: 4918 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No