Information card for entry 7111480

Structure parameters

• Formula: C27 H20 N6 O14
• Calculated formula: C27 H20 N6 O14
• SMILES: O1N(c2ccccc2[C@@]2(C[C@H](N([C@H]12)C(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)OC)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C
• Title of publication: Biomimetic synthesis of the pyrrolobenzoxazine core of paeciloxazine
• Authors of publication: Schwaebisch, Dirk; Tchabanenko, Kirill; Adlington, Robert M.; Cowley, Andrew M.; Baldwin, Jack E.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 22
• Pages of publication: 2552 - 2553
• a: 12.4739 ± 0.0002 Å
• b: 8.0449 ± 0.0002 Å
• c: 14.3256 ± 0.0003 Å
• α: 90°
• β: 102.951 ± 0.0011°
• γ: 90°
• Cell volume: 1401.02 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1631
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No