The crystal structures of diphenyl (cycloheptylamido)phosphate, C19H24NO3P or (C6H5O)2P(O)(NHC7H13), (I), and diphenyl (dibenzylamido)phosphate, C26H24NO3P or (C6H5O)2P(O)[N(CH2C6H5)2], (II), are reported. The NHC7H13 group in (I) provides two significant hydrogen-donor sites in N-H...O and C-H...O hydrogen bonds, needed for a one-dimensional hydrogen-bond pattern along [100] in the crystal, while (II), with a (C6H5CH2)2N moiety, lacks these hydrogen bonds, but its three-dimensional supramolecular structure is mediated by C-H...π interactions. The conformational behaviour of the phenyl rings in (I), (II) and analogous structures from the Cambridge Structural Database (CSD) were studied in terms of flexibility, volume of the other group attached to phosphorus and packing forces. From this study, synclinal (±sc), anticlinal (±ac) and antiperiplanar (±ap) conformations were found to occur. In the structure of (II), there is an intramolecular Cortho-H...O interaction that imposes a +sc conformation for the phenyl ring involved. For the structures from the CSD, the +sc and ±ap conformations appear to be mainly imposed by similar Cortho-H...O intramolecular interactions. The large contribution of the C...H/H...C contacts (32.3%) in the two-dimensional fingerprint plots of (II) is a result of the C-H...π interactions. The differential scanning calorimetry (DSC) analyses exhibit peak temperatures (Tm) at 109 and 81 °C for (I) and (II), respectively, which agree with the strengths of the intermolecular contacts and the melting points.

中文翻译：

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酰胺基磷酸酯的构象灵活性：用（C6H5O）2P（O）X [X = NHC7H13和N（CH2C6H5）2]的两个新晶体结构完成的CSD分析。

二苯基（环庚酰胺基）磷酸盐，C19H24NO3P或（C6H5O）2P（O）（NHC7H13），（I）和二苯基（二苄基氨基）磷酸盐，C26H24NO3P或（C6H5O）2P（O）[N（CH2C6H5）2]的晶体结构，（II），被报道。（I）中的NHC7H13基团在NH ... O和CH ... O氢键中提供了两个重要的氢供体位点，这是沿着晶体中[100]的一维氢键模式所需要的，而（II） ）具有（C 6 H 5 CH 2）2 N部分，但没有这些氢键，但是其三维超分子结构是由CH ...π相互作用介导的。研究了剑桥结构数据库（CSD）中（I），（II）和类似结构中苯环的构象行为，研究了其柔性，与磷连接的另一基团的体积和堆积力。根据这项研究，向斜（±sc），发现出现了斜斜（±ac）和反周平面（±ap）构象。在（II）的结构中，存在分子内Cortho-H ... O相互作用，其对所涉及的苯环施加+ sc构象。对于来自CSD的结构，+ sc和±ap构象似乎主要是由相似的Cortho-H ... O分子内相互作用所强加的。（II）的二维指纹图中C ... H / H ... C接触的巨大贡献（32.3％）是CH ...π相互作用的结果。差示扫描量热法（DSC）分析显示（I）和（II）分别在109和81°C的峰值温度（Tm），这与分子间接触的强度和熔点一致。O相互作用，使所涉及的苯环具有+ sc构象。对于来自CSD的结构，+ sc和±ap构象似乎主要是由相似的Cortho-H ... O分子内相互作用所强加的。（II）的二维指纹图中C ... H / H ... C接触的巨大贡献（32.3％）是CH ...π相互作用的结果。差示扫描量热法（DSC）分析显示（I）和（II）分别在109和81°C的峰值温度（Tm），这与分子间接触的强度和熔点一致。O相互作用，使所涉及的苯环具有+ sc构象。对于CSD的结构，+ sc和±ap构象似乎主要是由相似的Cortho-H ... O分子内相互作用所强加的。（II）的二维指纹图中C ... H / H ... C接触的巨大贡献（32.3％）是CH ...π相互作用的结果。差示扫描量热法（DSC）分析显示（I）和（II）分别在109和81°C的峰值温度（Tm），这与分子间接触的强度和熔点一致。（II）的二维指纹图中的3％是CH ...π相互作用的结果。差示扫描量热法（DSC）分析显示（I）和（II）分别在109和81°C的峰值温度（Tm），这与分子间接触的强度和熔点一致。（II）的二维指纹图中的3％是CH ...π相互作用的结果。差示扫描量热法（DSC）分析显示（I）和（II）分别在109和81°C的峰值温度（Tm），这与分子间接触的强度和熔点一致。