Information card for entry 2010981

Structure parameters

• Chemical name: N-nitrosomelatonin
• Formula: C13 H15 N3 O3
• Calculated formula: C13 H15 N3 O3
• SMILES: c1(cc2c(cc1)n(cc2CCNC(=O)C)N=O)OC
• Title of publication: <i>N</i>-Nitrosomelatonin
• Authors of publication: Turjanski, Adrián; Chaia, Zulema Débora; Doctorovich, Fabio; Estrin, Dario; Rosenstein, Ruth; Piro, Oscar E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 682 - 683
• a: 13.58 ± 0.005 Å
• b: 9.488 ± 0.002 Å
• c: 20.266 ± 0.007 Å
• α: 90°
• β: 99.73 ± 0.03°
• γ: 90°
• Cell volume: 2573.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No