Information card for entry 2241085

Structure parameters

• Chemical name: 1,4,5,6,7,8,9,10,11,12,13-Undecahydrocyclododeca[<i>c</i>]pyrazol-3-ol
• Formula: C13 H22 N2 O
• Calculated formula: C13 H22 N2 O
• SMILES: Oc1n[nH]c2c1CCCCCCCCCC2
• Title of publication: Crystal structure of 1,4,5,6,7,8,9,10,11,12,13-undecahydrocyclododeca[<i>c</i>]pyrazol-3-ol
• Authors of publication: Raymond, Casey C.; Knopp, Michael A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o752 - o753
• a: 30.008 ± 0.002 Å
• b: 7.4764 ± 0.0005 Å
• c: 11.6516 ± 0.0008 Å
• α: 90°
• β: 105.437 ± 0.0012°
• γ: 90°
• Cell volume: 2519.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes