Information card for entry 7219331

Structure parameters

• Formula: C33 H33 N5 O
• Calculated formula: C33 H33 N5 O
• SMILES: [nH]1c2cc3=NC(N(c3cc2c2c1cc1=NC(N(c1c2)c1ccccc1)(C)C)c1ccccc1)(C)C.O=C(C)C
• Title of publication: An enzymatic route to a benzocarbazole framework using bacterial CotA laccase
• Authors of publication: Sousa, Ana Catarina; Piedade, M. Fátima M. M.; Martins, Lígia O.; Robalo, M. Paula
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 1429
• a: 11.9187 ± 0.0017 Å
• b: 9.8408 ± 0.0015 Å
• c: 24.353 ± 0.004 Å
• α: 90°
• β: 102.942 ± 0.006°
• γ: 90°
• Cell volume: 2783.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1543
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No