Information card for entry 1508946

Structure parameters

• Formula: C37 H25 N3 O
• Calculated formula: C37 H25 N3 O
• SMILES: c12ccc(C(c3ccccc3)=c3ccc(=C(c4ccccc4)c4ccc(=C(c5ccccc5)c5ccc1o5)n4)[nH]3)[nH]2
• Title of publication: Unusual formation of 21-oxacorrole from 21-oxaporphyrin induced by phosphoryl chloride.
• Authors of publication: Ghosh, Avijit; Chatterjee, Tamal; Lee, Way-Zen; Ravikanth, Mangalampalli
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1040 - 1043
• a: 17.131 ± 0.003 Å
• b: 10.7442 ± 0.0018 Å
• c: 14.687 ± 0.002 Å
• α: 90°
• β: 93.702 ± 0.006°
• γ: 90°
• Cell volume: 2697.6 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No