Information card for entry 2006754

Structure parameters

• Chemical name: [8S-[7[R*(R*)],8R*]]-7-[2-[[1-(ethoxycarbonyl)-3- phenylpropyl]-amino]-1-oxopropyl]-1,4-dithia-7- azaspiro[4.4]nonane-8-carboxylic acid hydrochloride
• Formula: C22 H33 Cl N2 O6 S2
• Calculated formula: C22 H33 Cl N2 O6 S2
• Title of publication: Spirapril Hydrochloride Hydrate
• Authors of publication: Xu, Wei; Wahle, Mark C.; Stowell, Joseph G.; Byrn, Stephen R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1917 - 1919
• a: 10.5075 ± 0.0015 Å
• b: 10.6251 ± 0.0015 Å
• c: 23.407 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2613.2 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.092
• Goodness-of-fit parameter for all reflections: 1.09
• Goodness-of-fit parameter for significantly intense reflections: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No