Information card for entry 7060376

Structure parameters

• Chemical name: 1-(2,5-dimethyl-11,12-dihydro-5H-5,11-epoxybenzo[7,8]oxocino[4,3-b]pyridin-3-yl)ethan-1-one
• Formula: C18 H17 N O3
• Calculated formula: C18 H17 N O3
• SMILES: O=C(c1c(nc2c(c1)[C@@]1(Oc3ccccc3[C@H](C2)O1)C)C)C.O=C(c1c(nc2c(c1)[C@]1(Oc3ccccc3[C@@H](C2)O1)C)C)C
• Title of publication: Synthesis of new representatives of 11,12-dihydro-5H-5,11-epoxybenzo[7,8]oxocino[4,3-b]pyridines – structural analogues of integrastatins A, B
• Authors of publication: Kulakov, Ivan V.; Stalinskaya, Alena L.; Chikunov, Semyon Y.; Gatilov, Yuri V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 3559 - 3569
• a: 8.7769 ± 0.001 Å
• b: 9.1976 ± 0.0012 Å
• c: 10.1697 ± 0.0012 Å
• α: 74.462 ± 0.005°
• β: 81.905 ± 0.005°
• γ: 69.13 ± 0.005°
• Cell volume: 738.13 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0509
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No