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ROY revisited, again: the eighth solved structure
Faraday Discussions ( IF 3.3 ) Pub Date : 2018-05-02 , DOI: 10.1039/c8fd00039e Melissa Tan 1, 2, 3, 4, 5 , Alexander G. Shtukenberg 1, 2, 3, 4, 5 , Shengcai Zhu 5, 6, 7, 8 , Wenqian Xu 5, 9, 10, 11, 12 , Eric Dooryhee 5, 13, 14, 15, 16 , Shane M. Nichols 1, 2, 3, 4, 5 , Michael D. Ward 1, 2, 3, 4, 5 , Bart Kahr 1, 2, 3, 4, 5 , Qiang Zhu 5, 6, 7, 8
Faraday Discussions ( IF 3.3 ) Pub Date : 2018-05-02 , DOI: 10.1039/c8fd00039e Melissa Tan 1, 2, 3, 4, 5 , Alexander G. Shtukenberg 1, 2, 3, 4, 5 , Shengcai Zhu 5, 6, 7, 8 , Wenqian Xu 5, 9, 10, 11, 12 , Eric Dooryhee 5, 13, 14, 15, 16 , Shane M. Nichols 1, 2, 3, 4, 5 , Michael D. Ward 1, 2, 3, 4, 5 , Bart Kahr 1, 2, 3, 4, 5 , Qiang Zhu 5, 6, 7, 8
Affiliation
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X-ray powder diffraction and crystal structure prediction (CSP) algorithms were used in synergy to establish the crystal structure of the eighth polymorph of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (ROY), form R05. R05 crystallizes in the monoclinic space group P21 with lattice parameters a = 11.479(4) Å, b = 11.030(1) Å, c = 10.840(6) Å, β = 118.23(1)°. This is both the first acentric ROY polymorph, and the first with Z′ > 1. The torsion angles defined by the S–C–N–C atom sequence of each molecule in the asymmetric unit (R05-1 and R05-2) are 44.9° and −34.0°. These values are between those previously determined for the red and orange forms of ROY. The crystal packing and intermolecular interactions in R05 are explained herein through Hirshfeld surface analysis and an updated energy stability ranking is determined using computational methods. Although the application of CSP was critical to the structure solution of R05, energy stability rankings determined using a series of DFT van der Waals (vdW)-inclusive models substantially differ from experiment, indicating that ROY polymorphism continues to be a challenge for CSP.
中文翻译：
ROY再探：第八个已解决的结构
通过X射线粉末衍射和晶体结构预测（CSP）算法协同建立了5-甲基-2-[（2-硝基苯基）氨基] -3-噻吩甲腈（ROY）的第八种多晶型的晶体结构。 R05。R05在单斜空间群P 2 1中结晶，晶格参数为a = 11.479（4）Å，b = 11.030（1）Å，c = 10.840（6）Å，β = 118.23（1）°。这既是第一个非中心ROY晶型，也是第一个带有Z的'> 1.不对称单元（R05-1和R05-2）中每个分子的S–C–N–C原子序列定义的扭转角为44.9°和-34.0°。这些值介于先前确定的红色和橙色ROY值之间。本文通过Hirshfeld表面分析解释了R05中的晶体堆积和分子间相互作用，并使用计算方法确定了更新的能量稳定性等级。尽管CSP的应用对于R05的结构解决方案至关重要，但是使用一系列包含DFT van der Waals（vdW）的模型确定的能量稳定性等级与实验有很大不同，这表明ROY多态性仍然是CSP面临的挑战。
更新日期：2018-10-26
中文翻译：
ROY再探：第八个已解决的结构
通过X射线粉末衍射和晶体结构预测（CSP）算法协同建立了5-甲基-2-[（2-硝基苯基）氨基] -3-噻吩甲腈（ROY）的第八种多晶型的晶体结构。 R05。R05在单斜空间群P 2 1中结晶，晶格参数为a = 11.479（4）Å，b = 11.030（1）Å，c = 10.840（6）Å，β = 118.23（1）°。这既是第一个非中心ROY晶型，也是第一个带有Z的'> 1.不对称单元（R05-1和R05-2）中每个分子的S–C–N–C原子序列定义的扭转角为44.9°和-34.0°。这些值介于先前确定的红色和橙色ROY值之间。本文通过Hirshfeld表面分析解释了R05中的晶体堆积和分子间相互作用，并使用计算方法确定了更新的能量稳定性等级。尽管CSP的应用对于R05的结构解决方案至关重要，但是使用一系列包含DFT van der Waals（vdW）的模型确定的能量稳定性等级与实验有很大不同，这表明ROY多态性仍然是CSP面临的挑战。
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