Information card for entry 2003000

Structure parameters

• Common name: Emycin_E
• Formula: C19 H18 O4
• Calculated formula: C19 H18 O4
• SMILES: O=C1C[C@H](Cc2ccc(O)c(C3OCc4c(O)cccc34)c12)C
• Title of publication: Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers
• Authors of publication: Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 607 - 616
• a: 8.075 ± 0.002 Å
• b: 8.871 ± 0.002 Å
• c: 11.606 ± 0.002 Å
• α: 72.69 ± 0.03°
• β: 80.07 ± 0.03°
• γ: 71.84 ± 0.03°
• Cell volume: 751.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No