Information card for entry 7223724

Structure parameters

• Chemical name: 3-(4-Morpholinyl)-1H,3H-naphtho[1,8-cd]pyran-1-one, A
• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: C1(=O)c2cccc3cccc(c23)C(N2CCOCC2)O1
• Title of publication: Two modes of peri-interaction between an aldehyde group and a carboxylate anion in naphthalaldehydate salts
• Authors of publication: Saritemur, Gizem; Nomen Miralles, Laura; Husson, Deborah; Pitak, Mateusz B.; Coles, Simon J.; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 948
• a: 8.6 ± 0.0004 Å
• b: 8.6685 ± 0.0004 Å
• c: 9.647 ± 0.0006 Å
• α: 101.959 ± 0.007°
• β: 106.112 ± 0.008°
• γ: 105.087 ± 0.007°
• Cell volume: 636.12 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No