Information card for entry 4034145

Structure parameters

• Formula: C16 H12 N2 O
• Calculated formula: C16 H12 N2 O
• SMILES: O(c1c2c(nccc2)c2[nH]c3c(c2c1)cccc3)C
• Title of publication: Synthesis of Quinolines and Isoquinolines via Site-Selective, Domino Benzannulation of 2- and 3-Chloropyridyl Ynones with Nitromethane.
• Authors of publication: Beesu, Mallesh; Mehta, Goverdhan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 13
• Pages of publication: 8731 - 8742
• a: 7.6613 ± 0.0013 Å
• b: 11.554 ± 0.002 Å
• c: 15.043 ± 0.002 Å
• α: 111.486 ± 0.006°
• β: 95.884 ± 0.007°
• γ: 99.339 ± 0.007°
• Cell volume: 1203.5 ± 0.3 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: 0.0617
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No