Information card for entry 2242125

Structure parameters

• Chemical name: 2,2'-(Ethane-1,2-diyl)bis(2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazine)
• Formula: C26 H24 N2 O2
• Calculated formula: C26 H24 N2 O2
• SMILES: O1CN(Cc2c1ccc1ccccc21)CCN1COc2ccc3ccccc3c2C1
• Title of publication: Crystal structure of 2,2'-(ethane-1,2-diyl)bis(2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazine): a prospective raw material for polybenzoxazines
• Authors of publication: Rivera, Augusto; Cepeda-Santamaría, Juan E.; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 832 - 834
• a: 9.8658 ± 0.001 Å
• b: 5.0979 ± 0.0004 Å
• c: 19.551 ± 0.002 Å
• α: 90°
• β: 96.033 ± 0.008°
• γ: 90°
• Cell volume: 977.87 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes