Information card for entry 1512562

Structure parameters

• Formula: C25 H34 Cl N3 O
• Calculated formula: C25 H34 Cl N3 O
• SMILES: [Cl-].[nH+]1c(=Cc2[nH]c(c3[nH]ccc3)cc2OC)cc2c1CCCCCCC2CCCC
• Title of publication: Elimination of butylcycloheptylprodigiosin as a known natural product inspired by an evolutionary hypothesis for cyclic prodigiosin biosynthesis.
• Authors of publication: Jones, Brian T.; Hu, Dennis X.; Savoie, Brett M.; Thomson, Regan J.
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1937 - 1945
• a: 19.164 ± 0.004 Å
• b: 7.2611 ± 0.0012 Å
• c: 18.488 ± 0.003 Å
• α: 90°
• β: 118.742 ± 0.004°
• γ: 90°
• Cell volume: 2255.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.39739 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No