Nitrilotriacetanilide
John M. Rowland; Gerardo J. Ibanez; Marilyn M. Olmstead; Michael Ruf; Pradip K. Mascharak; Acta Crystallographica Section E 57 (2001) o1001–o1003; doi:10.1107/S1600536801015781

data_2200715
_publ_section_title
;
 Nitrilotriacetanilide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1001
_journal_page_last               o1003
_journal_paper_doi               10.1107/S1600536801015781
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C24 H24 N4 O3'
_chemical_formula_moiety         'C24 H24 N4 O3'
_chemical_formula_sum            'C24 H24 N4 O3'
_chemical_formula_weight         416.47
_chemical_name_common            Nitrilotrisacetanilide
_chemical_name_systematic
;
Nitrilotriacetanilide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.684(6)
_cell_angle_beta                 82.425(6)
_cell_angle_gamma                68.439(6)
_cell_formula_units_Z            2
_cell_length_a                   8.411(2)
_cell_length_b                   8.819(2)
_cell_length_c                   14.886(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.5
_cell_volume                     1016.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full .97
_diffrn_measured_fraction_theta_max .822
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .060
_diffrn_reflns_av_sigmaI/netI    .060
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7955,7827
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .04
_refine_diff_density_max         .594
_refine_diff_density_min         -.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          .087
_refine_ls_R_factor_gt           .067
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^+3.3081P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .239
_reflns_number_gt                6786
_reflns_number_total             8879
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6075.cif
_cod_data_source_block           I
_cod_original_cell_volume        1016.7(4)
_cod_database_code               2200715
_cod_database_fobs_code          2200715