(±)-<i>threo</i>-3-Hydroxy-2,3-diphenylpropanoic Acid Methyl Ester
Kolev, T.; Preut, H.; Bleckmann, P.; Juchnovski, I.; Acta Crystallographica Section C 51 (1995) 1350–1352; doi:10.1107/S0108270194014277

data_2003663
_publ_contact_author
;
       Dr. Hans Preut
       Fachbereich Chemie Universit\"at Dortmund
       Otto-Hahn-Strasse 6
       D-44227 Dortmund
       Germany
;
_publ_section_title
;
 (+-)-<i>threo</i>-3-Hydroxy-2,3-diphenylpropanoic Acid Methyl Ester
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1350
_journal_page_last               1352
_journal_paper_doi               10.1107/S0108270194014277
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H16 O3'
_chemical_formula_sum            'C16 H16 O3'
_chemical_formula_weight         256.30
_chemical_melting_point          447.5(5)
_chemical_name_systematic
;
(-+)-threo-2,3-diphenyl-3-hydroxypropanoic  acid,  methyl
ester
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.88(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.988(4)
_cell_length_b                   5.7150(10)
_cell_length_c                   16.097(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      7.5
_cell_volume                     1355.1(6)
_computing_cell_refinement       'Nicolet R3m/V software'
_computing_data_collection       'Nicolet R3m/V software'
_computing_data_reduction        'Nicolet R3m/V software'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1987)'
_computing_publication_material
;
 PARST (Nardelli, 1983), PLATON (Spek, 1982) and
 MISSYM (Le Page, 1987)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4099
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1784
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.174
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0611P)^2^] where P =
(F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1202
_refine_ls_wR_factor_obs         0.1079
_reflns_number_observed          1288
_reflns_number_total             1786
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1137.cif
_cod_data_source_block           nic215
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '447-448' was changed to '447.5(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 
;
_cod_original_cell_volume        1355.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003663