Information card for entry 7154013

Structure parameters

• Formula: C18 H13 N O2
• Calculated formula: C18 H13 N O2
• SMILES: O=C1c2c(C(O)(c3c1cccc3)C)c1c(nc2)cccc1
• Title of publication: Regiodivergent and short total synthesis of calothrixins.
• Authors of publication: Mal, Dipakranjan; Roy, Joyeeta; Biradha, Kumar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 41
• Pages of publication: 8196 - 8203
• a: 12.371 ± 0.004 Å
• b: 7.489 ± 0.002 Å
• c: 15.557 ± 0.005 Å
• α: 90°
• β: 112.019 ± 0.009°
• γ: 90°
• Cell volume: 1336.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1552
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No