4-[3-(4-Chlorobenzylideneamino)-2-oxooxazolidin-5-ylmethyl]morpholin-4-ium chloride monohydrate
Bartczak, Tadeusz J.; Kruszynski, Rafal; Chilmonczyk, Zdzislaw; Cybulski, Jacek; Acta Crystallographica Section E 57 (2001) o341–o343; doi:10.1107/S1600536801004548

data_2200112
_publ_section_title
;
 4-[3-(4-Chlorobenzylideneamino)-2-oxooxazolidin-5-ylmethyl]morpholin-4-ium
 chloride monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o341
_journal_page_last               o343
_journal_paper_doi               10.1107/S1600536801004548
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C15 H19 Cl N3 O3 1+, Cl 1-, H2 O'
_chemical_formula_moiety         'C15 H19 Cl N3 O3 1+, Cl 1-, H2 O'
_chemical_formula_sum            'C15 H21 Cl2 N3 O4'
_chemical_formula_weight         378.25
_chemical_name_systematic
;
1-[3-(4-Chlorobenzylideneamino)-2-oxooxazolidin-5-ylmethyl]morpholinium
chloride monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.98(2)
_cell_angle_beta                 99.34(2)
_cell_angle_gamma                107.43(2)
_cell_formula_units_Z            2
_cell_length_a                   7.122(2)
_cell_length_b                   8.809(2)
_cell_length_c                   15.178(3)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      5
_cell_volume                     884.6(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, 1990) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .944
_diffrn_measured_fraction_theta_max .944
_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           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0136
_diffrn_reflns_av_sigmaI/netI    .0211
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4747
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        1.07
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .391
_exptl_absorpt_correction_T_max  .9845
_exptl_absorpt_correction_T_min  .8314
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .04
_refine_diff_density_max         .350
_refine_diff_density_min         -.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          .0490
_refine_ls_R_factor_gt           .0430
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.3120P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1202
_reflns_number_gt                3418
_reflns_number_total             3858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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_database_code               2200112