Information card for entry 7155535

Structure parameters

• Chemical name: 8-Methyl-2-nitro-7,8-dihydro-5H-benzo[i]pyrido[3,2-b][1,4,7]oxadiazecin-9(6H)-one
• Formula: C15 H14 N4 O4
• Calculated formula: C15 H13 N4 O4
• SMILES: C1Nc2c(Oc3ccccc3C(=O)N(C)C1)cc(N(=O)=O)cn2
• Title of publication: Structurally diverse arene-fused ten-membered lactams accessed via hydrolytic imidazoline ring expansion.
• Authors of publication: Sapegin, Alexander; Osipyan, Angelina; Krasavin, Mikhail
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 2906 - 2909
• a: 15.0497 ± 0.0007 Å
• b: 11.1392 ± 0.0005 Å
• c: 16.514 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2768.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No