Information card for entry 4029737

Structure parameters

• Formula: C16 H11 N O2 S
• Calculated formula: C16 H11 N O2 S
• SMILES: S(C1=CC(=O)c2c(C1=O)cccc2)c1ccc(cc1)N
• Title of publication: Variations in product in reactions of naphthoquinone with primary amines.
• Authors of publication: Singh, Marjit W.; Karmakar, Anirban; Barooah, Nilotpal; Baruah, Jubaraj B.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2007
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 10
• a: 5.3485 ± 0.0005 Å
• b: 7.4424 ± 0.0007 Å
• c: 33.559 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1335.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0961
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No