Information card for entry 7009962

Structure parameters

• Formula: C14 H18 Cl N O5
• Calculated formula: C14 H18 Cl N O5
• SMILES: [C@H]12[C@H]([C@@H]([C@H]([C@H](Nc3c(cccc3)Cl)O2)O)O)O[C@H](C)OC1
• Title of publication: N-Glycosylamines of 4,6-O-ethylidene-α-D-glucopyranose: synthesis, characterisation and structure of CO2H, Cl and F ortho-substituted phenyl derivatives and metal ion complexes of the CO2H derivative†
• Authors of publication: Sah, Ajay K.; Rao, Chebrolu P.; Saarenketo, Pauli K.; Wegelius, Elina K.; Rissanen, Kari; Kolehmainen, Erkki
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 20
• Pages of publication: 3681
• a: 7.0572 ± 0.0002 Å
• b: 12.3474 ± 0.0003 Å
• c: 16.5133 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1438.94 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for all reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.078
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No