Information card for entry 7159025

Structure parameters

• Chemical name: N-phenylnaphtho[2,1-b]thiophen-1-amine
• Formula: C18 H13 N S
• Calculated formula: C18 H13 N S
• SMILES: s1cc(Nc2ccccc2)c2c1ccc1c2cccc1
• Title of publication: Reaction of 1-acetonaphthones with anilines and elemental sulfur: rapid construction of 1-anilinonaphtho[2,1-<i>b</i>]thiophenes.
• Authors of publication: Nguyen, Hoang Yen; Tran, Thi Minh Chau; Nguyen, Van Ha; Retailleau, Pascal; Mac, Dinh Hung; Nguyen, Thanh Binh
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 3
• Pages of publication: 503 - 507
• a: 5.7573 ± 0.0003 Å
• b: 8.3305 ± 0.0006 Å
• c: 30.537 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1464.59 ± 0.16 ų
• Cell temperature: 293.1 ± 1 K
• Ambient diffraction temperature: 293.1 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No