Information card for entry 2105575

Structure parameters

• Chemical name: 3-(N-morpholino)-1(3H)-isobenzofuranone
• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: O=C1OC(c2c1cccc2)N1CCOCC1
• Title of publication: Pseudoacids. II. 2-Acylbenzoic Acid Derivatives
• Authors of publication: Valente, E. J.; Martin, S. B.; Sullivan, L. D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 264 - 276
• a: 6.172 ± 0.004 Å
• b: 11.163 ± 0.007 Å
• c: 17.332 ± 0.015 Å
• α: 105.91 ± 0.06°
• β: 99.85 ± 0.06°
• γ: 97.57 ± 0.05°
• Cell volume: 1111.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections: 0.1337
• Weighted residual factors for significantly intense reflections: 0.1175
• Goodness-of-fit parameter for all reflections: 0.83
• Goodness-of-fit parameter for significantly intense reflections: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No