Information card for entry 1558128

Structure parameters

• Formula: C28.48 H23 Cl N O2
• Calculated formula: C28 H23 Cl N O2
• SMILES: Clc1c2c3c(cc1OC)C(=C(Oc1nc(c(c(c31)cc2)CCC)/C=C/C)/C=C/C)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: 14.5781 ± 0.0004 Å
• b: 9.3138 ± 0.0003 Å
• c: 18.8307 ± 0.0006 Å
• α: 90°
• β: 94.961 ± 0.003°
• γ: 90°
• Cell volume: 2547.21 ± 0.14 ų
• Cell temperature: 295.5 ± 0.4 K
• Ambient diffraction temperature: 295.5 ± 0.4 K
• Number of distinct elements: 5
• 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: 0.13
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2665
• Weighted residual factors for all reflections included in the refinement: 0.3098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No