Methyl (2<i>S</i>)-2-[(5<i>R</i>)-3,5-diphenyl-4,5-dihydro-1,2,4-oxadiazol-4-yl]-3-phenylpropanoate
Xu, Jiaxi; Li, Xiaoyu; Wang, Zhemin; Yang, Qingchuan; Yan, Chunhua; Acta Crystallographica Section C 55 (1999) 650–652; doi:10.1107/S0108270198015492

data_2008435
_publ_section_title
;Methyl
 (2<i>S</i>)-2-[(5<i>R</i>)-3,5-diphenyl-4,5-dihydro-1,2,4-oxadiazol-4-yl]-3-phenylpropanoate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              650
_journal_page_last               652
_journal_paper_doi               10.1107/S0108270198015492
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C24 H22 N2 O3'
_chemical_formula_weight         386.44
_chemical_melting_point          .103E-101
_chemical_name_common            4,5-dihydro-1,2,4-oxadiazole
_chemical_name_systematic
;
Methyl
(2S)-2-[(5R)-diphenyl-4,5-dihydro-1,2,4-oxadiazol-4-yl]-3-phenylpropanoate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.671(4)
_cell_length_b                   15.135(2)
_cell_length_c                   9.328(2)
_cell_measurement_reflns_used    136
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     2071.2(8)
_computing_cell_refinement       'Rigaku R-AXIS IIC Data Processing Software'
_computing_data_collection       'Rigaku R-AXIS IIC Operation Software'
_computing_data_reduction        'Rigaku R-AXIS IIC Data Processing Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Rigaku R-AXIS IIC Image Plate diffractometer'
_diffrn_measurement_method       'oscillation IP photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5627
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.112
_refine_diff_density_min         -0.107
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_coef       0.024(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0499P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                2720
_reflns_number_total             3262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1227.cif
_cod_data_source_block           Xu1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0499P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0499P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008435
_cod_database_fobs_code          2008435