Information card for entry 7062568

Structure parameters

• Formula: C18 H13 N3
• Calculated formula: C18 H13 N3
• Title of publication: Two-pot sequential multicomponent metal-free synthesis of pyrrolo[2,3-d]pyridazin-7-ones and pyrrolo[2,3-d]pyrizidines
• Authors of publication: Mamta,; Mir, Nisar A.; Yadav, Jyothi; Pawar, Amol Prakash; Sharma, Ratika; Kant, Rajni; Rangan, Krishnan; Iype, Eldhose; Khungar, Bharti; Kumar, Indresh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 31
• Pages of publication: 14637 - 14645
• a: 17.6435 ± 0.0006 Å
• b: 9.6496 ± 0.0004 Å
• c: 15.5396 ± 0.0004 Å
• α: 90°
• β: 91.29 ± 0.003°
• γ: 90°
• Cell volume: 2644.99 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No