Information card for entry 4036334

Structure parameters

• Formula: C16 H16 N2 O
• Calculated formula: C16 H16 N2 O
• SMILES: O=C1/C(=C/c2[nH]ccc2)CCCC\1=C/c1[nH]ccc1
• Title of publication: Molecular Structure and Photoinduced Intramolecular Hydrogen Bonding in 2-Pyrrolylmethylidene Cycloalkanones.
• Authors of publication: Sigalov, Mark; Shainyan, Bagrat; Chipanina, Nina; Oznobikhina, Larisa; Strashnikova, Natalia; Sterkhova, Irina
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10521 - 10535
• a: 10.1052 ± 0.001 Å
• b: 12.0211 ± 0.001 Å
• c: 12.7419 ± 0.0012 Å
• α: 115.415 ± 0.003°
• β: 100.821 ± 0.003°
• γ: 105.614 ± 0.003°
• Cell volume: 1262 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1218
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No