Information card for entry 4027863

Structure parameters

• Formula: C22 H16 Br N3 O3
• Calculated formula: C22 H14 Br N3 O3
• SMILES: Brc1ccc2c(ccc(c3nc(cc4c3[nH]c3c4cccc3)C(=O)OC)n2)c1.O
• Title of publication: A Formal Synthesis of Lavendamycin Methyl Ester, Nitramarine, and Their Analogues: A Povarov Approach
• Authors of publication: Subburethinam Ramesh; Rajagopal Nagarajan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 545 - 558
• a: 7.3928 ± 0.0006 Å
• b: 9.1829 ± 0.0008 Å
• c: 14.4452 ± 0.0013 Å
• α: 87.961 ± 0.007°
• β: 86.302 ± 0.007°
• γ: 71.408 ± 0.008°
• Cell volume: 927.42 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No