Information card for entry 7105657

Structure parameters

• Formula: C22 H19 N3 O2 S
• Calculated formula: C22 H19 N3 O2 S
• SMILES: C1=C(c2[nH]c3c(c2C)cccc3)NC(=CS1(=O)=O)c1[nH]c2c(c1C)cccc2
• Title of publication: Minimal complementary hydrogen-bonded double helices.
• Authors of publication: Wang, Hong-Bo; Mudraboyina, Bhanu P.; Li, Jiaxin; Wisner, James A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 39
• Pages of publication: 7343 - 7345
• a: 27.937 ± 0.006 Å
• b: 6.7394 ± 0.0013 Å
• c: 9.871 ± 0.002 Å
• α: 90°
• β: 92.11 ± 0.03°
• γ: 90°
• Cell volume: 1857.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No