Information card for entry 7055944

Structure parameters

• Formula: C25 H27 N O4
• Calculated formula: C25 H27 N O4
• SMILES: O=C(OC)C1=CN(CCc2c(C(=C=C1c1ccccc1)C)cc(OC)c(OC)c2)C
• Title of publication: First synthesis of heterocyclic allenes ‒ benzazecine derivatives
• Authors of publication: Voskressensky, Leonid G.; Titov, Alexander A.; Dzhankaziev, Maksad S.; Borisova, Tatiana N.; Kobzev, Maxim S.; Dorovatovskii, Pavel V.; Khrustalev, Victor N.; Aksenov, Alexander V.; Varlamov, Alexey V.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1902
• a: 8.48 ± 0.0017 Å
• b: 25.563 ± 0.005 Å
• c: 9.97 ± 0.002 Å
• α: 90°
• β: 99.16 ± 0.03°
• γ: 90°
• Cell volume: 2133.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No