Information card for entry 7239648

Structure parameters

• Formula: C15 H19 N3 O4.08
• Calculated formula: C15 H19 N3 O4.079
• Title of publication: Role of substituents on resonance assisted hydrogen bonding vs. intermolecular hydrogen bonding
• Authors of publication: Gurbanov, Atash V.; Kuznetsov, Maxim L.; Demukhamedova, Svetlana D.; Alieva, Irada N.; Godjaev, Niftali M.; Zubkov, Fedor I.; Mahmudov, Kamran T.; Pombeiro, Armando J. L.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 4
• Pages of publication: 628 - 633
• a: 7.5227 ± 0.0003 Å
• b: 15.5942 ± 0.0006 Å
• c: 13.0925 ± 0.0005 Å
• α: 90°
• β: 94.426 ± 0.002°
• γ: 90°
• Cell volume: 1531.31 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No