Diethyl 4,6-diacetamidoisophthalate
Li, Peishen; Li, Xianghui; Chen, Chao; Yuan, Lihua; Feng, Wen; Acta Crystallographica Section E 67 (2011) o1185–; doi:10.1107/S1600536811013845

data_2229996
_publ_section_title
;
 Diethyl 4,6-diacetamidoisophthalate
;
_journal_coeditor_code           HB5828
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1185
_journal_paper_doi               10.1107/S1600536811013845
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H20 N2 O6'
_chemical_formula_moiety         'C16 H20 N2 O6'
_chemical_formula_sum            'C16 H20 N2 O6'
_chemical_formula_weight         336.34
_chemical_name_systematic
;
Diethyl 4,6-diacetamidoisophthalate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.70(3)
_cell_angle_beta                 77.42(3)
_cell_angle_gamma                76.50(2)
_cell_formula_units_Z            2
_cell_length_a                   7.951(3)
_cell_length_b                   10.249(3)
_cell_length_c                   11.109(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      6.67
_cell_measurement_theta_min      5.37
_cell_volume                     843.7(5)
_computing_cell_refinement       'DIFRAC (Gabe <i>et al.</i>, 1993)'
_computing_data_collection       'DIFRAC (Gabe <i>et al.</i>, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>, 1989)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0038
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3149
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        4.504
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3094
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1639P)^2^+0.1078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2675
_reflns_number_gt                1826
_reflns_number_total             3094
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5828.cif
_cod_data_source_block           I
_cod_database_code               2229996
_cod_database_fobs_code          2229996