Information card for entry 1520683

Structure parameters

• Common name: REJIII-035E2
• Chemical name: sarpong111
• Formula: C20 H24 Cl N3 O
• Calculated formula: C20 H24 Cl N3 O
• SMILES: c1(c2CCC[C@H](c2c(C=c2c(cc(c3ccc[nH]3)[nH+]2)OC)[nH]1)C)C.[Cl-]
• Title of publication: Synthesis of Cycloprodigiosin Identifies the Natural Isolate as a Scalemic Mixture.
• Authors of publication: Johnson, Rebecca E.; de Rond, Tristan; Lindsay, Vincent N. G.; Keasling, Jay D.; Sarpong, Richmond
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 3474 - 3477
• a: 10.868 ± 0.0008 Å
• b: 6.8325 ± 0.0006 Å
• c: 12.6102 ± 0.001 Å
• α: 90°
• β: 103.793 ± 0.005°
• γ: 90°
• Cell volume: 909.38 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No