Information card for entry 7224059

Structure parameters

• Common name: Nigerloxin dioxane water solvate
• Chemical name: Nigerloxin dioxane water solvate
• Formula: C12 H13 N O7
• Calculated formula: C12 H13 N O7
• Title of publication: Experimental and computational crystal structure landscape study of nigerloxin: a fungal metabolite from Aspergillus niger
• Authors of publication: Singh, Shiv Shankar; Vasantha, K. Y.; Sattur, A. P.; Thakur, Tejender S.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 1740
• a: 28.77 ± 0.03 Å
• b: 8.771 ± 0.008 Å
• c: 10.211 ± 0.001 Å
• α: 90°
• β: 108.17 ± 0.03°
• γ: 90°
• Cell volume: 2448 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No