Information card for entry 1513310

Structure parameters

• Formula: C34 H29 N O2 S
• Calculated formula: C34 H29 N O2 S
• SMILES: S(=O)(=O)(N1C=C[C@H]([C@@H]2[C@H]1C=CC2=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Azadiene Diels-Alder cycloaddition of fulvenes: a facile approach to the [1]pyrindine system
• Authors of publication: Hong, Bor-Cherng; Wu, Jian-Lin; Gupta, Arun Kumar; Hallur, Mahanandeesha Siddappa; Liao, Ju-Hsiou
• Journal of publication: Organic Letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3453 - 3456
• a: 9.8136 ± 0.001 Å
• b: 37.446 ± 0.004 Å
• c: 15.032 ± 0.0016 Å
• α: 90°
• β: 90.095 ± 0.002°
• γ: 90°
• Cell volume: 5524 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1507031
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No