Information card for entry 1512563

Structure parameters

• Formula: C25 H34 Cl N3 O
• Calculated formula: C25 H34 Cl N3 O
• SMILES: [Cl-].[nH]1c(c2[nH]ccc2)cc(OC)c1C=c1[nH+]c2cc1[C@H](CCCC)CCCCCC2
• 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: 27.139 ± 0.005 Å
• b: 8.776 ± 0.0018 Å
• c: 23.632 ± 0.005 Å
• α: 90°
• β: 123.81 ± 0.03°
• γ: 90°
• Cell volume: 4677 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No