Information card for entry 7215881

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-].O=C1N(C=CC(N)=[NH+]1)[C@@H]1O[C@H](CO)CC1
• 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: 5.4672 ± 0.002 Å
• b: 11.978 ± 0.0029 Å
• c: 8.5397 ± 0.002 Å
• α: 90°
• β: 105.327 ± 0.0018°
• γ: 90°
• Cell volume: 539.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No