Information card for entry 1502554

Structure parameters

• Formula: C36 H34 N4 O3 S
• Calculated formula: C36 H34 N4 O3 S
• SMILES: S(=O)(=O)(N1CN2CCc3c4ccccc4n(c3C3=NCCC23c2ccccc12)Cc1ccc(OC)cc1)c1ccc(cc1)C
• Title of publication: An approach to the hexacyclic skeleton of trigonoliimines.
• Authors of publication: Feng, Pengju; Fan, Yukai; Xue, Fazhen; Liu, Weigang; Li, Songlei; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5827 - 5829
• a: 9.1517 ± 0.0016 Å
• b: 11.6955 ± 0.0016 Å
• c: 14.998 ± 0.003 Å
• α: 78.566 ± 0.009°
• β: 86.834 ± 0.009°
• γ: 68.817 ± 0.007°
• Cell volume: 1466.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No