Information card for entry 2021851

Structure parameters

• Chemical name: Diphenyl (cycloheptylamido)phosphate
• Formula: C19 H24 N O3 P
• Calculated formula: C19 H24 N O3 P
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)NC1CCCCCC1
• Title of publication: Conformational flexibility in amidophosphoesters: a CSD analysis completed with two new crystal structures of (C~6~H~5~O)~2~P(O)<i>X</i> [<i>X</i>~= NHC~7~H~13~ and N(CH~2~C~6~H~5~)~2~]
• Authors of publication: Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Abdul Salam, Abdul Ajees; Nečas, Marek; van der Lee, Arie; Chithran, Akshara; Damodaran, Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 104 - 116
• a: 9.3538 ± 0.0002 Å
• b: 9.7899 ± 0.0003 Å
• c: 19.3432 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1771.31 ± 0.08 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9502
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes