Marbofloxacin
Shen, Jin; Qian, Jing-Jing; Gu, Jian-Ming; Hu, Xiu-Rong; Acta Crystallographica Section E 68 (2012) o998–o999; doi:10.1107/S1600536812009312

data_2234346
_publ_section_title
;
 Marbofloxacin
;
_journal_coeditor_code           NR2019
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o998
_journal_page_last               o999
_journal_paper_doi               10.1107/S1600536812009312
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C17 H19 F N4 O4'
_chemical_formula_sum            'C17 H19 F N4 O4'
_chemical_formula_weight         362.36
_chemical_name_common
;
9-fluoro-2,3-dihydro-3-methyl-10-(4-methylpiperazin-1-yl)-
7-oxo-7<i>H</i>-pyrido[1,2,3-<i>ij</i>][1,2,4]benzoxadiazine-6-carboxylic acid
;
_chemical_name_systematic
;
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-
diazatricyclo[7.3.1.0^5,13^]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.65(3)
_cell_angle_beta                 99.65(3)
_cell_angle_gamma                115.091(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0145(5)
_cell_length_b                   8.9218(6)
_cell_length_c                   13.0874(8)
_cell_measurement_reflns_used    4017
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     830.26(16)
_computing_cell_refinement       'PROCESS-AUTO  (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO  (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'Ortep3 for windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID/ZJUG'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6601
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2925
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.8525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                1428
_reflns_number_total             2925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nr2019.cif
_cod_data_source_block           I
_cod_database_code               2234346
_cod_database_fobs_code          2234346