Crystal structure of 2-benzamido-<i>N</i>-(2,2-diethoxyethyl)benzamide
Ouahrouch, Abdelaaziz; Taourirte, Moha; Lazrek, Hassan B.; Engels, Joachim W.; Bolte, Michael; Acta Crystallographica Section E 71 (2015) o214–o215; doi:10.1107/S2056989015003370

data_2240462
_publ_section_title
;
 Crystal structure of 2-benzamido-<i>N</i>-(2,2-diethoxyethyl)benzamide
;
_journal_coeditor_code           LH5750
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o214
_journal_page_last               o215
_journal_paper_doi               10.1107/S2056989015003370
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H24 N2 O4'
_chemical_formula_moiety         'C20 H24 N2 O4'
_chemical_formula_sum            'C20 H24 N2 O4'
_chemical_formula_weight         356.41
_chemical_name_systematic
;
2-Benzamido-<i>N</i>-(2,2-diethoxyethyl)benzamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 98.659(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4901(4)
_cell_length_b                   14.2281(7)
_cell_length_c                   15.3864(7)
_cell_measurement_reflns_used    59538
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      3.64
_cell_volume                     1837.46(15)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56243
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.682
_diffrn_reflns_theta_min         3.628
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.175
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.4445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                4676
_reflns_number_total             5148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5750sup1.cif
_cod_data_source_block           I
_cod_database_code               2240462
_cod_database_fobs_code          2240462
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              24258
_shelx_res_checksum              95380
_shelxl_version_number           2014/6