Sparfloxacin, an antibacterial drug
Sivalakshmidevi, A.; Vyas, K.; Om Reddy, G.; Acta Crystallographica Section C 56 (2000) e115–e116; doi:10.1107/S0108270100002523

data_2010743
_publ_section_title
;
 Sparfloxacin, an antibacterial drug
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e115
_journal_page_last               e116
_journal_paper_doi               10.1107/S0108270100002523
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C19 H22 F2 N4 O3, 3H2 O1'
_chemical_formula_moiety         'C19 H22 F2 N4 O3, 3H2 O1'
_chemical_formula_sum            'C19 H28 F2 N4 O6'
_chemical_formula_weight         446.45
_chemical_name_common            sparfloxacin
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.850(3)
_cell_length_b                   10.913(4)
_cell_length_c                   17.506(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      25.0
_cell_volume                     2156.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction
'teXsan (Molecular Structure Corporation, 1995)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'SIR92 (Altomare, et. al. 1993)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .03633
_diffrn_reflns_av_sigmaI/netI    .08
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4480
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.12
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        -.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .974
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .872
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             944.00
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .25
_refine_diff_density_max         .30
_refine_diff_density_min         -.27
_refine_ls_extinction_coef       6E-6(1)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.909
_refine_ls_goodness_of_fit_ref   1.987
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     393
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           .059
_refine_ls_shift/su_max          .0038
_refine_ls_shift/su_mean         .0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .111
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                4260
_reflns_number_total             4479
_reflns_threshold_expression     I>1.2\s(I)
_cod_data_source_file            qa0214.cif
_cod_data_source_block           I
_cod_original_cell_volume        2156.0(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010743
_cod_database_fobs_code          2010743