Information card for entry 2001919

Structure parameters

• Formula: C27 H42 O4
• Calculated formula: C27 H21 O4
• Title of publication: Structure and absolute configuration of a monohydrate of calcipotriol, (1α,3β,5<i>Z</i>,7<i>E</i>,22<i>E</i>,24<i>S</i>)-24-cyclopropyl-9,10-secochola-5,7,10(19),22-tetraene-1,3,24-triol
• Authors of publication: Larsen, S.; Hansen, E. T.; Hoffmeyer, L.; Rastrup-Andersen, N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 3
• Pages of publication: 618 - 621
• a: 9.4377 ± 0.001 Å
• b: 6.978 ± 0.0011 Å
• c: 18.559 ± 0.003 Å
• α: 90°
• β: 93.24 ± 0.013°
• γ: 90°
• Cell volume: 1220.3 ± 0.3 ų
• Cell temperature: 122 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.064
• Goodness-of-fit parameter for significantly intense reflections: 1.56
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No