Information card for entry 4022450

Structure parameters

• Chemical name: 6,7-dihydro-3-spiro(4-methylcyclohexyl)-5H-imidazo[2,1-c][1,2,4]oxadiazole
• Formula: C10 H17 N3 O
• Calculated formula: C10 H17 N3 O
• SMILES: N1OC2(N3CCNC=13)CCC(CC2)C
• Title of publication: Synthesis, Molecular Structure, and Applications of 2-Hydroxylamino-4,5-dihydroimidazolium-O-sulfonate to the Synthesis of Novel Heterocyclic Ring Systems
• Authors of publication: Franciszek Sączewski; Jarosław Sączewski; Maria Gdaniec
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 4791 - 4796
• a: 10.6922 ± 0.0014 Å
• b: 9.834 ± 0.0013 Å
• c: 10.9612 ± 0.0014 Å
• α: 90°
• β: 115.541 ± 0.013°
• γ: 90°
• Cell volume: 1039.9 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4022445
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No