Structure analysis of a reversible monoamine oxidase A inhibitor: 3-{4-[(<i>R</i>)-3-hydroxybutoxy]phenyl}-(<i>R</i>)-5-methoxymethyl-1,3-oxazolidin-2-one
Wouters, Johan; Evrard, Guy; Durant, Francois; Acta Crystallographica Section C 50 (1994) 1490–1492; doi:10.1107/S0108270194003215

data_2010027
_publ_section_title
;Structure analysis of a reversible monoamine oxidase A inhibitor:
 3-{4-[(<i>R</i>)-3-hydroxybutoxy]phenyl}-(<i>R</i>)-5-methoxymethyl-1,3-oxazolidin-2-one
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1490
_journal_page_last               1492
_journal_paper_doi               10.1107/S0108270194003215
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H21 N O5'
_chemical_formula_weight         295.34
_chemical_name_systematic
;
 3-{4-[3(R)-hydroxybutoxy]phenyl}-(R)-5-methoxymethyloxazolidin-2-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.387(2)
_cell_length_b                   31.005(8)
_cell_length_c                   5.1952(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      30
_cell_measurement_theta_min      11
_cell_volume                     1512.0(6)
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'CAD-4 Enraf-Nonius'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2738
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         72
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .77
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.344
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.95
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2109
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         0.167
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F~o~)+0.002F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0664
_reflns_number_observed          2109
_reflns_number_total             2229
_reflns_observed_criterion       '> 2.5\s(I)'
_cod_data_source_file            du1076.cif
_cod_data_source_block           370120
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(F~o~)+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~o~)+0.002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1512.1(6)
_cod_database_code               2010027