(<i>S</i>)-Methyl 2-benzamido-3-(3,4-dimethoxyphenyl)propanoate
Naicker, Tricia; Govender, Thavendran; Kruger, Hendrick G.; Maguire, Glenn E. M.; Acta Crystallographica Section E 68 (2012) o177–; doi:10.1107/S1600536811052767

data_2233189
_publ_section_title
;
 (<i>S</i>)-Methyl 2-benzamido-3-(3,4-dimethoxyphenyl)propanoate
;
_journal_coeditor_code           HG5150
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o177
_journal_paper_doi               10.1107/S1600536811052767
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H21 N O5'
_chemical_formula_moiety         'C19 H21 N O5'
_chemical_formula_sum            'C19 H21 N O5'
_chemical_formula_weight         343.37
_chemical_melting_point          378
_chemical_name_systematic
;
(<i>S</i>)-Methyl 2-benzamido-3-(3,4-dimethoxyphenyl)propanoate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.489(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.331(9)
_cell_length_b                   5.070(3)
_cell_length_c                   17.580(9)
_cell_measurement_reflns_used    3868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.08
_cell_volume                     1718.6(15)
_computing_cell_refinement       'SAINT (Bruker, 2006'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3865
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.351
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1645
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1349P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2186
_reflns_number_gt                930
_reflns_number_total             1645
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5150.cif
_cod_data_source_block           I
_cod_original_cell_volume        1718.5(15)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2233189
_cod_database_fobs_code          2233189