Information card for entry 7116323

Structure parameters

• Formula: C11 H7 N3 O2
• Calculated formula: C11 H7 N3 O2
• SMILES: c1c(=O)c2ccccc2oc1n1cncn1
• Title of publication: Oxidative regioselective amination of chromones exposes potent inhibitors of the hedgehog signaling pathway
• Authors of publication: Rajarshi Samanta; Rishikesh Narayan; Jonathan O. Bauer; Carsten Strohmann; Sonja Sievers; Andrey P. Antonchick
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 925
• a: 11.9949 ± 0.0006 Å
• b: 20.6933 ± 0.001 Å
• c: 3.7537 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 931.72 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No