<i>N</i>-(4-Ethoxy-2,5-dinitrophenyl)acetamide
Uppu, Sannihith N.; Agu, Ogad A.; Deere, Curtistine J.; Fronczek, Frank R.; IUCrData 5 (2020) x201121–; doi:10.1107/S2414314620011219

data_1558931
_publ_section_title
;
 <i>N</i>-(4-Ethoxy-2,5-dinitrophenyl)acetamide
;
_journal_coeditor_code           HB4359
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x201121
_journal_paper_doi               10.1107/S2414314620011219
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C10 H11 N3 O6'
_chemical_formula_moiety         'C10 H11 N3 O6'
_chemical_formula_sum            'C10 H11 N3 O6'
_chemical_formula_weight         269.22
_chemical_name_systematic
;
<i>N</i>-(4-Ethoxy-2,5-dinitrophenyl)acetamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                81.005(2)
_cell_angle_beta                 85.099(2)
_cell_angle_gamma                88.700(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7463(3)
_cell_length_b                   9.0360(4)
_cell_length_c                   9.3954(4)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      40.23
_cell_measurement_theta_min      3.03
_cell_volume                     563.60(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29518
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         40.373
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       needle
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         7110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0597P)^2^+0.0585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                5824
_reflns_number_total             7110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4359sup1.cif
_cod_data_source_block           I
_cod_database_code               1558931
_cod_database_fobs_code          1558931
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              56615
_shelx_res_checksum              21803