Information card for entry 1553258

Structure parameters

• Formula: C16 H20 O5
• Calculated formula: C16 H20 O5
• SMILES: Oc1cc2c(c(O)c1)C(=O)O[C@@H](C2)C[C@H]1O[C@@H](CCC1)C
• Title of publication: Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.
• Authors of publication: Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2018
• Journal volume: 61
• Journal issue: 13
• Pages of publication: 5664 - 5678
• a: 8.0784 ± 0.0003 Å
• b: 8.0784 ± 0.0003 Å
• c: 45.237 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2952.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No