Information card for entry 1558127

Structure parameters

• Formula: C33 H37 N O
• Calculated formula: C33 H37 N O
• SMILES: O1c2nc(c(c3c2c2c(c(c3)c3ccccc3)cccc2C(=C1CCC)CCC)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: 10.7051 ± 0.0008 Å
• b: 10.9218 ± 0.0009 Å
• c: 12.9779 ± 0.0004 Å
• α: 81.166 ± 0.006°
• β: 67.584 ± 0.006°
• γ: 72.381 ± 0.007°
• Cell volume: 1335.66 ± 0.17 ų
• Cell temperature: 197 ± 130 K
• Ambient diffraction temperature: 197 ± 130 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: 0.1239
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2515
• Weighted residual factors for all reflections included in the refinement: 0.2861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No