6-Ethyl-9-fluoro-6,7-dihydro-8-(4-hydroxy-piperidino)-5-methyl-1-oxo-1<i>H</i>,5<i>H</i>-benzo[<i>ij</i>]quinolizine-2-carboxylic Acid
Hashimoto, K.; Fujita, N.; Tanaka, T.; Kido, M.; Acta Crystallographica Section C 51 (1995) 519–521; doi:10.1107/S0108270194008504

data_2003234
_publ_section_title
;6-Ethyl-9-fluoro-6,7-dihydro-8-(4-hydroxy-piperidino)-5-methyl-1-oxo-1<i>H</i>,5<i>H</i>-benzo[<i>ij</i>]quinolizine-2-carboxylic
 Acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              519
_journal_page_last               521
_journal_paper_doi               10.1107/S0108270194008504
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
'synthesized and crystallized from EtOH/H~2~O solution'
_chemical_formula_moiety         'C21 H25 F N2 O4'
_chemical_formula_sum            'C21 H25 F N2 O4'
_chemical_formula_weight         388.44
_chemical_name_systematic
;
6-ethyl-9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidyl)-5-methyl-1-oxo-1H,5H-
benzo[i,j]quinolizine-2-carboxylic acid
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.387(2)
_cell_length_b                   7.705(2)
_cell_length_c                   16.013(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      15.2
_cell_volume                     1898.5(6)
_computing_cell_refinement
' AFC/MSC  Data Collection and RefinementSoftware'
_computing_data_collection
; AFC/MSC Data Collection and Refinement Software (Rigaku
Corporation, 1988)
;
_computing_data_reduction
' TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1948
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        'no significant change'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      1.355(3)
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             824.00
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         1188
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.33
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1188
_reflns_number_total             1948
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1135.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~)^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1898.0(10)
_cod_database_code               2003234