Information card for entry 7160199

Structure parameters

• Formula: C15 H12 Br Cl N2 O4
• Calculated formula: C15 H12 Br Cl N2 O4
• Title of publication: Synthesis of the 5/5-spiroindimicin alkaloids: development of a general synthetic approach and biological investigations.
• Authors of publication: Banerjee, Ankush; Brisco, Tiffany A.; Ray, Sneha; Datta, Arani; Zhang, Xiaoyu; Zhang, Zhen; Busse, Alexander A.; Niederstrasser, Hanspeter; Sumida, Krissty; Posner, Bruce A.; Wetzel, Dawn M.; Phillips, Margaret A.; Smith, Myles W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 48
• Pages of publication: 9413 - 9425
• a: 13.4512 ± 0.0001 Å
• b: 8.0223 ± 0.0001 Å
• c: 14.9534 ± 0.0002 Å
• α: 90°
• β: 104.141 ± 0.001°
• γ: 90°
• Cell volume: 1564.72 ± 0.03 ų
• Cell temperature: 100.1 ± 0.4 K
• Ambient diffraction temperature: 100.1 ± 0.4 K
• Number of distinct elements: 6
• 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: 0.0276
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No