Information card for entry 7122171

Structure parameters

• Formula: C12 H15 N3
• Calculated formula: C12 H15 N3
• Title of publication: Relay tricyclic Pd(ii)/Ag(i) catalysis: design of a four-component reaction driven by nitrene-transfer on isocyanide yields inhibitors of EGFR.
• Authors of publication: Sawant, Devesh M.; Sharma, Shivani; Pathare, Ramdas S.; Joshi, Gaurav; Kalra, Sourav; Sukanya, Sukanya; Maurya, Antim K.; Metre, Ramesh K.; Agnihotri, Vijai K.; Khan, Shahnawaz; Kumar, Raj; Pardasani, R. T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 82
• Pages of publication: 11530 - 11533
• a: 8.3134 ± 0.0008 Å
• b: 12.5189 ± 0.0013 Å
• c: 11.0332 ± 0.0012 Å
• α: 90°
• β: 107.377 ± 0.003°
• γ: 90°
• Cell volume: 1095.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No