Information card for entry 1552627

Structure parameters

• Common name: rhinomilisin C
• Chemical name: (1S,2S,5R,6S)-2-(chloromethyl)-2-hydroxy-6-((E)-2-(hydroxymethyl) -3-methoxy-3-oxoprop-1-en-1-yl)-5-isopropylcyclohexane -1-carboxylic acid 1.5hydrate
• Formula: C16 H28 Cl O7.5
• Calculated formula: C16 H28 Cl O7.5
• SMILES: ClC[C@]1([C@@H](C(=O)O)[C@H](/C=C(\CO)C(=O)OC)[C@H](CC1)C(C)C)O.O.O
• Title of publication: Sesquiterpenoids from the Endophytic Fungus Rhinocladiella similis.
• Authors of publication: Liu, Shuai; Zhao, Yuping; Heering, Christian; Janiak, Christoph; Müller, Werner E G; Akoné, Sergi Hervé; Liu, Zhen; Proksch, Peter
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 1055 - 1062
• a: 18.0154 ± 0.0015 Å
• b: 6.3425 ± 0.0005 Å
• c: 16.3801 ± 0.0013 Å
• α: 90°
• β: 103.812 ± 0.005°
• γ: 90°
• Cell volume: 1817.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No