Information card for entry 1543878

Structure parameters

• Chemical name: <i>N</i>-(Pyrazin-2-yl)adamantane-1-carboxamide
• Formula: C15 H19 N3 O
• Calculated formula: C15 H19 N3 O
• SMILES: O=C(Nc1nccnc1)C12CC3CC(C1)CC(C2)C3
• Title of publication: <i>N</i>-(Pyrazin-2-yl)adamantane-1-carboxamide
• Authors of publication: Dziuk, Błażej; Ośmiałowski, Borys; Ejsmont, Krzysztof; Zarychta, Bartosz
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 8
• Pages of publication: x161258
• a: 27.3649 ± 0.0009 Å
• b: 9.496 ± 0.0003 Å
• c: 10.0932 ± 0.0003 Å
• α: 90°
• β: 97.371 ± 0.003°
• γ: 90°
• Cell volume: 2601.12 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0399
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes