7-[(7<i>S</i>)-7-Azaniumyl-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1<i>S</i>,2<i>R</i>)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate methanol monosolvate
Xu, Wen-jie; Qiu, Xue-hui; Hua, Huai-jie; Tan, Song-de; Ding, Hai-yan; Acta Crystallographica Section E 68 (2012) o2794–; doi:10.1107/S160053681203632X

data_2236233
_publ_section_title
;
 7-[(7<i>S</i>)-7-Azaniumyl-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1<i>S</i>,2<i>R</i>)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
 methanol monosolvate
;
_journal_coeditor_code           GO2064
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2794
_journal_paper_doi               10.1107/S160053681203632X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H18 Cl F2 N3 O3, C H4 O'
_chemical_formula_moiety         'C19 H18 Cl F2 N3 O3, C H4 O'
_chemical_formula_sum            'C20 H22 Cl F2 N3 O4'
_chemical_formula_weight         441.86
_chemical_name_systematic
;
7-[(7<i>S</i>)-7-Azaniumyl-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-
[(1<i>S</i>,2<i>R</i>)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-
3-carboxylate methanol monosolvate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_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
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.474(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7455(3)
_cell_length_b                   8.2968(3)
_cell_length_c                   14.0638(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.86
_cell_measurement_theta_min      3.25
_cell_volume                     988.08(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_solution    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3 Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5115
_diffrn_reflns_theta_full        66.86
_diffrn_reflns_theta_max         66.86
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.211
_refine_ls_abs_structure_details 'Flack, (1983), 856 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.024(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2745
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0582P)^2^+0.0956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2537
_reflns_number_total             2745
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2064.cif
_cod_data_source_block           I
_cod_original_cell_volume        988.07(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236233
_cod_database_fobs_code          2236233