Information card for entry 7229021

Structure parameters

• Common name: bis(hydroxymethyl)norcantharimide
• Chemical name: endo-4,7-bis(hydroxymethyl)hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
• Formula: C10 H13 N O5
• Calculated formula: C10 H13 N O5
• SMILES: C1(=O)NC(=O)[C@@H]2[C@@]3(CC[C@]([C@H]12)(O3)CO)CO
• Title of publication: Efficient route for the construction of polycyclic systems from bioderived HMF
• Authors of publication: Kucherov, Fedor; Galkin, Konstantin; Gordeev, Evgeniy; Ananikov, Valentine
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 11.602 ± 0.002 Å
• b: 7.6108 ± 0.0015 Å
• c: 11.152 ± 0.002 Å
• α: 90°
• β: 95.45 ± 0.03°
• γ: 90°
• Cell volume: 980.3 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No