Information card for entry 8102068

Structure parameters

• Chemical name: 3'-formyl-benzo-15-crown-5
• Formula: C15 H20 O6
• Calculated formula: C15 H20 O6
• SMILES: O=Cc1cccc2OCCOCCOCCOCCOc12
• Title of publication: Crystal structure of 3'-formyl-benzo-15-crown-5, C~15~H~20~O~6~
• Authors of publication: Wang, H.-T.; Lei, X.-X.; Zhang, L.-X.; Zhang, C.-Y.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 505 - 506
• a: 7.5235 ± 0.0009 Å
• b: 9.459 ± 0.001 Å
• c: 21.3518 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1519.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No