Information card for entry 2014235

Structure parameters

• Chemical name: 2-Amino-2-thiazolium 2-naphthoxyacetate
• Formula: C15 H16 N2 O3 S
• Calculated formula: C15 H16 N2 O3 S
• SMILES: S1C(N)=[NH+]CC1.c1c(ccc2ccccc12)OCC(=O)[O-]
• Title of publication: 2-Amino-2-thiazoline and its 1:1 organic salt with 2-naphthoxyacetic acid
• Authors of publication: Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o677 - o679
• a: 8.3669 ± 0.0002 Å
• b: 6.3707 ± 0.0001 Å
• c: 26.3457 ± 0.0006 Å
• α: 90°
• β: 92.1992 ± 0.0009°
• γ: 90°
• Cell volume: 1403.27 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes