Information card for entry 2008712

Structure parameters

• Formula: C7 H10 N2 O3 S
• Calculated formula: C7 H10 N2 O3 S
• SMILES: s1c(nc(c1C(=O)OC)COC)N
• Title of publication: Methyl 2-amino-4-(methoxymethyl)thiazole-5-carboxylate
• Authors of publication: Kennedy, Alan R.; Khalaf, Abedawn I.; Pitt, Andrew R.; Scobie, Martin; Suckling, Colin J.; Urwin, John; Waigh, Roger D.; Young, Stephen C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: IUC9900072
• a: 7.5544 ± 0.0017 Å
• b: 8.5939 ± 0.0012 Å
• c: 14.489 ± 0.002 Å
• α: 77.136 ± 0.011°
• β: 86.8 ± 0.015°
• γ: 88.879 ± 0.016°
• Cell volume: 915.6 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No