(2<i>R</i>,3<i>R</i>)-3-<i>O</i>-Benzoyl-<i>N</i>-benzyltartramide
Madura, Izabela D.; Zachara, Janusz; Bernaś, Urszula; Hajmowicz, Halina; Synoradzki, Ludwik; Acta Crystallographica Section E 68 (2012) o1891–o1892; doi:10.1107/S1600536812022933

data_2235005
_publ_section_title
;
 (2<i>R</i>,3<i>R</i>)-3-<i>O</i>-Benzoyl-<i>N</i>-benzyltartramide
;
_journal_coeditor_code           GK2491
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1891
_journal_page_last               o1892
_journal_paper_doi               10.1107/S1600536812022933
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H17 N O6'
_chemical_formula_moiety         'C18 H17 N O6'
_chemical_formula_sum            'C18 H17 N O6'
_chemical_formula_weight         343.33
_chemical_melting_point          193
_chemical_name_common
;
(2<i>R</i>,3<i>R</i>)-3-<i>O</i>-Benzoyl-<i>N</i>-benzyltartramide
;
_chemical_name_systematic
;
(2<i>R</i>,3<i>R</i>)-4-benzylamino-2-benzoyloxy-3-hydroxy-4-oxobutanoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0377(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.7118(6)
_cell_length_b                   6.17734(11)
_cell_length_c                   7.48599(15)
_cell_measurement_reflns_used    23556
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.98
_cell_measurement_theta_min      4.96
_cell_volume                     1649.12(5)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009),
<i>PLATON</i> (Spek, 2009) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Gemini A Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            29440
_diffrn_reflns_theta_full        67.06
_diffrn_reflns_theta_max         67.06
_diffrn_reflns_theta_min         4.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.166
_refine_ls_abs_structure_details 'Flack (1983), 1321 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2945
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0442P)^2^+0.6346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                2928
_reflns_number_total             2945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2491.cif
_cod_data_source_block           I
_cod_database_code               2235005
_cod_database_fobs_code          2235005