2-{2-[2-(4-Methoxybenzoyl)ethylamino]-4-nitroanilino}ethyl acetate: complex sheets built from five independent hydrogen bonds
Insuasty, Braulio; Caldfas, Yupanqui; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 65 (2009) o483–o486; doi:10.1107/S0108270109032235

data_2017312
_publ_section_title
;
 2-{2-[2-(4-Methoxybenzoyl)ethylamino]-4-nitroanilino}ethyl acetate:
 complex sheets built from five independent hydrogen bonds
;
_journal_coeditor_code           SF3112
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o483
_journal_page_last               o486
_journal_paper_doi               10.1107/S0108270109032235
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H23 N3 O6'
_chemical_formula_moiety         'C20 H23 N3 O6'
_chemical_formula_sum            'C20 H23 N3 O6'
_chemical_formula_weight         401.41
_chemical_name_systematic
;
2-{2-[2-(4-Methoxybenzoyl)ethylamino]-4-nitroanilino}ethyl acetate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.847(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.3729(17)
_cell_length_b                   8.7718(5)
_cell_length_c                   13.6662(9)
_cell_measurement_reflns_used    4308
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.98
_cell_volume                     3824.6(4)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
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_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        25.19
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_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.928
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
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_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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_cod_original_sg_symbol_H-M      'C 2/c'
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_cod_database_fobs_code          2017312