Information card for entry 1558129

Structure parameters

• Formula: C41 H45 N O
• Calculated formula: C41 H45 N O
• SMILES: O1c2nc(c(c3c2c2c(C(c4ccc(cc4)C(C)(C)C)=C1c1ccc(cc1)C(C)(C)C)cccc2cc3)CCC)CCC
• Title of publication: Double annulation of ortho- and peri-C‒H bonds of fused (hetero)arenes to unusual oxepino-pyridines
• Authors of publication: Shankar, Majji; Rit, Raja K.; Sau, Somratan; Mukherjee, Kallol; Gandon, Vincent; Sahoo, Akhila K.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 39
• Pages of publication: 10770 - 10777
• a: 15.001 ± 0.003 Å
• b: 10.5247 ± 0.0015 Å
• c: 22.239 ± 0.004 Å
• α: 90°
• β: 94.419 ± 0.008°
• γ: 90°
• Cell volume: 3500.7 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223.12 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No