Information card for entry 7153957

Structure parameters

• Chemical name: ()-Thaxtomin A
• Formula: C22.2 H22.8 N4 O6.2
• Calculated formula: C22 H21.3 N4.4 O6
• Title of publication: A one-pot multicomponent coupling/cyclization for natural product herbicide (±)-thaxtomin A.
• Authors of publication: Bourgault, Jean Paul; Maddirala, Amarendar Reddy; Andreana, Peter R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 41
• Pages of publication: 8125 - 8127
• a: 13.4151 ± 0.0003 Å
• b: 11.3424 ± 0.0003 Å
• c: 14.8403 ± 0.0003 Å
• α: 90°
• β: 111.247 ± 0.001°
• γ: 90°
• Cell volume: 2104.61 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No