Information card for entry 7008249

Structure parameters

• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: O=C(C)c1nc(ccc1)C(=O)/C=C/c1ccc(cc1)OC
• Title of publication: Hairpin helicates: a missing link between double-helicates and trefoil knots.
• Authors of publication: Constable, Edwin C.; Figgemeier, Egbert; Hougen, Inger Annette; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Whall, Louise A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 7
• Pages of publication: 1168 - 1175
• a: 12.394 ± 0.007 Å
• b: 4.032 ± 0.004 Å
• c: 28.9 ± 0.016 Å
• α: 90°
• β: 90.73 ± 0.04°
• γ: 90°
• Cell volume: 1444.1 ± 1.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0558
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No