Information card for entry 7154331

Structure parameters

• Chemical name: azepinomycin
• Formula: C6 H8 N4 O2
• Calculated formula: C6 H8 N4 O2
• SMILES: O=C1NC(O)CNc2nc[nH]c12
• Title of publication: One-step protecting-group-free synthesis of azepinomycin in water.
• Authors of publication: Coggins, Adam J.; Tocher, Derek A.; Powner, Matthew W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3378 - 3381
• a: 6.68948 ± 0.00007 Å
• b: 14.04389 ± 0.00015 Å
• c: 7.22458 ± 0.00009 Å
• α: 90°
• β: 93.875 ± 0.0011°
• γ: 90°
• Cell volume: 677.171 ± 0.013 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0389
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No