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_2009377
_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            'C12 H15 N O4'
_chemical_formula_weight         237
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.295(3)
_cell_length_b                   25.653(5)
_cell_length_c                   6.321(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     1182.9(7)
_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  0.013
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1770
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_hydrogen_treatment    'Isotrope [U=U(carrier atoms)+0.02]'
_refine_ls_number_parameters     154
_refine_ls_number_reflns         930
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         '0.487 [C(2) U~33~]'
_refine_ls_weighting_details     'w = 1.0/[\s^2^(F)+0.002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0545
_reflns_number_observed          930
_reflns_number_total             1443
_reflns_observed_criterion       I>=2.0\s(I)
_cod_data_source_file            du1028.cif
_cod_data_source_block           du1028_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0/[\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 =
1.0/[\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        1183
_cod_original_formula_sum        'C12 H15 N1 O4'
_cod_database_code               2009377