Information card for entry 1532489

Structure parameters

• Formula: C18 H15 N3 S
• Calculated formula: C18 H15 N3 S
• SMILES: S1/C(N(C)CC1=C)=N\N=C1c2ccccc2c2ccccc12
• Title of publication: Cascade reactions of nitrogen-substituted isocyanates: a new tool in heterocyclic chemistry
• Authors of publication: Vincent-Rocan, Jean-François; Ivanovich, Ryan A.; Clavette, Christian; Leckett, Kyle; Bejjani, Julien; Beauchemin, André M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 315
• a: 9.3536 ± 0.0002 Å
• b: 17.701 ± 0.0004 Å
• c: 9.8752 ± 0.0002 Å
• α: 90°
• β: 111.505 ± 0.0012°
• γ: 90°
• Cell volume: 1521.2 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No