Information card for entry 7157511

Structure parameters

• Common name: NRVS1
• Formula: C14 H10 N2 O2 S
• Calculated formula: C14 H10 N2 O2 S
• SMILES: s1c(nc2c1cc1OCOc1c2)c1c(N)cccc1
• Title of publication: Isatin as a 2-aminobenzaldehyde surrogate: transition metal-free efficient synthesis of 2-(2'-aminophenyl)benzothiazole derivatives.
• Authors of publication: Singh, Manpreet; Vaishali, ?; Paul, Avijit Kumar; Singh, Virender
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4459 - 4469
• a: 12.7318 ± 0.001 Å
• b: 9.1027 ± 0.0007 Å
• c: 20.8094 ± 0.0015 Å
• α: 90°
• β: 96.677 ± 0.002°
• γ: 90°
• Cell volume: 2395.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No