Structure analysis of monoamine oxidase inhibitors, (<i>R</i>)-5-hydroxymethyl- and (<i>R</i>)-5-methoxymethyl-3-(4-methoxyphenyl)oxazolidin-2-one
Wouters, J.; Perpete, P.; Norberg, B.; Evrard, G.; Durant, F.; Acta Crystallographica Section C 50 (1994) 97–100; doi:10.1107/S010827019300589X

data_2009376
_publ_section_title
;
 Structure analysis of monoamine oxidase inhibitors,
 (<i>R</i>)-5-hydroxymethyl- and
 (<i>R</i>)-5-methoxymethyl-3-(4-methoxyphenyl)oxazolidin-2-one
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              97
_journal_page_last               100
_journal_paper_doi               10.1107/S010827019300589X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H13 N O4'
_chemical_formula_weight         223
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90.0
_cell_angle_beta                 101.5(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.546(6)
_cell_length_b                   9.360(2)
_cell_length_c                   4.922(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     521.2(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1666
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    'Isotrope [U=U(carrier atom)+0.02]'
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1405
_refine_ls_R_factor_obs          0.0334
_refine_ls_shift/esd_max         '0.158 [N(8) x/a]'
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0401
_reflns_number_observed          1405
_reflns_number_total             1560
_reflns_observed_criterion       I>=2.0\s(I)
_cod_data_source_file            du1028.cif
_cod_data_source_block           du1028_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.002F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        521.1(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C11 H13 N1 O4'
_cod_database_code               2009376