Clindamycin hydrochloride monohydrate and its ethanol solvate
Ravikumar, Krishnan; Sridhar, Balasubramanian; Acta Crystallographica Section C 66 (2010) o97–o100; doi:10.1107/S0108270110000958

data_2017521
_publ_section_title
;
 Clindamycin hydrochloride monohydrate and its ethanol solvate
;
_journal_coeditor_code           SF3125
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o97
_journal_page_last               o100
_journal_paper_doi               10.1107/S0108270110000958
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H34 Cl N2 O5 S + , Cl - , H2 O'
_chemical_formula_moiety         'C18 H34 Cl N2 O5 S + , Cl - , H2 O'
_chemical_formula_sum            'C18 H36 Cl2 N2 O6 S'
_chemical_formula_weight         479.45
_chemical_name_systematic
;(2<i>S</i>,4<i>R</i>)-2-(<i>N</i>-{(1<i>S</i>,2<i>S</i>)-2-chloro-1-
[(3<i>R</i>,4<i>S</i>,5<i>R</i>,6<i>R</i>)-3,4,5-trihydroxy-6-
(methylsulfanyl)perhydropyran-2-yl]propyl}aminocarbonyl)-4-propylpyrrolidinium
chloride
 monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4669(6)
_cell_length_b                   9.9255(6)
_cell_length_c                   13.4949(8)
_cell_measurement_reflns_used    8726
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.22
_cell_volume                     1227.08(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.195
_refine_ls_abs_structure_details
'Flack & Bernardinelli (1983), with XXXX Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.1659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                4211
_reflns_number_total             4321
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3125.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2017521
_cod_database_fobs_code          2017521