Information card for entry 7217334

Structure parameters

• Common name: zalcitabine hydrochloride
• Chemical name: 2',3'-dideoxycytidine hydrochloride
• Formula: C9 H14 Cl N3 O3
• Calculated formula: C9 H14 Cl N3 O3
• SMILES: [Cl-].O1[C@@H](N2C=CC(=[NH+]C2=O)N)CC[C@H]1CO
• Title of publication: Quasi-enantiomeric single-nucleoside and quasi-racemic two-nucleoside hydrochloride salts and ruthenium complexes of cytidine and 2′,3′-dideoxycytidine analogs unveiling the negligible structure-driving role of the 2′,3′-moieties
• Authors of publication: Martins, Felipe Terra; Corrêa, Rodrigo S.; Batista, Alzir Azevedo; Ellena, Javier
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 30
• Pages of publication: 7013
• a: 5.5482 ± 0.0002 Å
• b: 12.026 ± 0.0005 Å
• c: 8.5725 ± 0.0003 Å
• α: 90°
• β: 104.639 ± 0.0024°
• γ: 90°
• Cell volume: 553.41 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7215880
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No