Information card for entry 4506575

Structure parameters

• Formula: C22 H17 N3 O2
• Calculated formula: C22 H17 N3 O2
• SMILES: O=C1N(C(c2ccccc12)c1[nH]c2ccccc2n1)c1ccc(OC)cc1
• Title of publication: General One-pot, Two-Step Protocol Accessing a Range of Novel Polycyclic Heterocycles with High Skeletal Diversity.
• Authors of publication: Xu, Zhigang; Ayaz, Muhammad; Cappelli, Alexandra A.; Hulme, Christopher
• Journal of publication: ACS combinatorial science
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 460 - 464
• a: 10.9445 ± 0.0005 Å
• b: 17.8505 ± 0.0007 Å
• c: 9.2774 ± 0.0004 Å
• α: 90°
• β: 104.951 ± 0.002°
• γ: 90°
• Cell volume: 1751.12 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0469
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0968
• 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