4-[3-(4-Fluorobenzylideneamino)-2-oxo-1,3-oxazolidin-5-ylmethyl]morpholin-4-ium chloride monohydrate
Kruszynski, Rafal; Bartczak, Tadeusz J.; Chilmonczyk, Zdzislaw; Cybulski, Jacek; Acta Crystallographica Section E 57 (2001) o469–o471; doi:10.1107/S1600536801006742

data_2200358
_publ_section_title
;4-[3-(4-Fluorobenzylideneamino)-2-oxo-1,3-oxazolidin-5-ylmethyl]morpholin-4-ium
 chloride monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o469
_journal_page_last               o471
_journal_paper_doi               10.1107/S1600536801006742
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C15 H19 F N3 O3 1+, Cl 1-, H2 O'
_chemical_formula_moiety         'C15 H19 F N3 O3 1+, Cl 1-, H2 O'
_chemical_formula_sum            'C15 H21 Cl F N3 O4'
_chemical_formula_weight         361.80
_chemical_melting_point          501.6(5)
_chemical_name_common
;5-morpholinemethyl-3-(4-fluoridebenzylideamin)-2-oxazolidinone
chloride monohydrate
;
_chemical_name_systematic
;4-[3-(4-fluorobenzylidenamino)-2-oxooxazolidin-5-ylmethyl]morpholin-4-ium
chloride monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.820(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9570(9)
_cell_length_b                   27.968(3)
_cell_length_c                   7.1370(10)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      5
_cell_volume                     1728.4(4)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1993)'
_computing_data_reduction        'DATAPROC (Kuma 1998)'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 1990b) and ORTEP-3 (Farrugia 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_measured_fraction_theta_full .940
_diffrn_measured_fraction_theta_max .940
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0170
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3674
_diffrn_reflns_theta_full        81.45
_diffrn_reflns_theta_max         81.45
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        1.71
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  .6983
_exptl_absorpt_correction_T_min  .4705
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .17
_refine_diff_density_max         .871
_refine_diff_density_min         -.423
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          .0835
_refine_ls_R_factor_gt           .0629
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1136P)^2^+0.4990P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2012
_reflns_number_gt                2689
_reflns_number_total             3674
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '501.2-502.1 K' was changed to
'501.6(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '501.2-502.1 K' was changed to
'501.6(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200358
_cod_database_fobs_code          2200358