Information card for entry 7122255

Structure parameters

• Formula: C8 H9 Cl N2
• Calculated formula: C8 H9 Cl N2
• Title of publication: Using hyperpolarised NMR and DFT to rationalise the unexpected hydrogenation of quinazoline to 3,4-dihydroquinazoline.
• Authors of publication: Richards, Josh E.; Hooper, Alexander J. J.; Bayfield, Oliver W.; Cockett, Martin C. R.; Dear, Gordon J.; Holmes, A. Jonathon; John, Richard O.; Mewis, Ryan E.; Pridmore, Natalie; Roberts, Andy D.; Whitwood, Adrian C.; Duckett, Simon B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 73
• Pages of publication: 10375 - 10378
• a: 5.5421 ± 0.0005 Å
• b: 7.9319 ± 0.0009 Å
• c: 9.4933 ± 0.0003 Å
• α: 82.068 ± 0.006°
• β: 76.113 ± 0.006°
• γ: 80.977 ± 0.008°
• Cell volume: 397.91 ± 0.06 ų
• Cell temperature: 110 ± 0.14 K
• Ambient diffraction temperature: 110 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No