<i>N</i>-(2-Methyl-3,6-dinitrophenyl)acetamide
Watkin, David J.; Motherwell, W. D. S.; Cooper, Richard I.; Pantos, Stefan; Steadman, Oliver I.; Acta Crystallographica Section E 61 (2005) o3888–o3890; doi:10.1107/S1600536805034355

data_2207174
_publ_section_title
;
 <i>N</i>-(2-Methyl-3,6-dinitrophenyl)acetamide
;
_journal_coeditor_code           CF6468
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3888
_journal_page_last               o3890
_journal_paper_doi               10.1107/S1600536805034355
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H9 N3 O5'
_chemical_formula_moiety         'C9 H9 N3 O5'
_chemical_formula_sum            'C9 H9 N3 O5'
_chemical_formula_weight         239.19
_chemical_name_systematic
;
N-(2-Methyl-3,6-dinitrophenyl)acetamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 99.8608(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9309(2)
_cell_length_b                   11.7571(4)
_cell_length_c                   8.7944(3)
_cell_measurement_reflns_used    939
_cell_measurement_temperature    120
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     502.31(3)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3452
_diffrn_reflns_theta_full        26.634
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         5.151
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       lath
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1188
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.000205
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.02P)^2^ + 0.13P] where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0615
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                1188
_reflns_number_total             1188
_reflns_threshold_expression     I>-10\s(I)
_cod_data_source_file            cf6468.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               2207174
_cod_database_fobs_code          2207174