Information card for entry 4116664

Structure parameters

• Formula: C25 H36 O2
• Calculated formula: C25 H36 O2
• SMILES: O(C(=O)C1CC21C1(CCC1)C1(CCC1)C1(CCC1)C1(CCC1)C12CCC1)C
• Title of publication: A New Rotane Family: Synthesis, Structure, Conformation, and Dynamics of [3.4]-, [4.4]-, [5.4]-, and [6.4]Rotane1
• Authors of publication: Lutz Fitjer; Christoph Steeneck; Said Gaini-Rahimi; Ulrike Schröder; Karl Justus; Peter Puder; Martin Dittmer; Carla Hassler; Jörg Weiser; Mathias Noltemeyer; Markus Teichert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 317 - 328
• a: 8.395 ± 0.01 Å
• b: 8.475 ± 0.015 Å
• c: 16.053 ± 0.03 Å
• α: 87.96 ± 0.1°
• β: 89.9 ± 0.1°
• γ: 60.54 ± 0.1°
• Cell volume: 994 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1314
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for all reflections: 0.2896
• Weighted residual factors for significantly intense reflections: 0.2386
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No