(±)-<i>threo</i>-3-Hydroxy-2,3-diphenylpropanoic Acid Dimethylamide
Kolev, T.; Preut, H.; Bleckmann, P.; Juchnovski, I.; Acta Crystallographica Section C 51 (1995) 1169–1170; doi:10.1107/S0108270194014666

data_2003592
_publ_section_title
;
 (+-)-<i>threo</i>-3-Hydroxy-2,3-diphenylpropanoic Acid Dimethylamide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1169
_journal_page_last               1170
_journal_paper_doi               10.1107/S0108270194014666
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H19 N O2'
_chemical_formula_sum            'C17 H19 N O2'
_chemical_formula_weight         269.34
_chemical_melting_point          449.5(5)
_chemical_name_systematic
;
 (+-)-threo-2,3-diphenyl, 3-hydroxypropanoic acid,
dimethylamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.92(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.537(4)
_cell_length_b                   15.040(9)
_cell_length_c                   14.572(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      6.4
_cell_volume                     1430.8(16)
_computing_cell_refinement       'Nicolet R3m/V software'
_computing_data_collection       'Nicolet R3m/V software'
_computing_data_reduction        'Nicolet R3m/V software'
_computing_publication_material
;
PARST (Nardelli, 1983), PLATON (Spek, 1982) and
MISSYM (Le Page, 1987)
;
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1987)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_ambient_temperature      291
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5819
_diffrn_reflns_reduction_process
;
   Lorentz-polarization correction,
   data averaged
;
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       column
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.2
_refine_ls_goodness_of_fit_obs   0.73
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_obs          0.0445
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.005961F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0916
_refine_ls_wR_factor_obs         0.0680
_reflns_number_observed          1562
_reflns_number_total             2536
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            na1137.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '449-450 K' was changed to '449.5(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:

'_refine_ls_weighting_scheme' value '
calc w = 1/[\s^2^(F) + 0.005961F^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) + 0.005961F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1431(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003592