2,2-Dichloro-<i>N</i>-(3-nitrophenyl)acetamide
B. Thimme Gowda; Sabine Foro; Hartmut Fuess; Acta Crystallographica Section E 64 (2008) o382–o382; doi:10.1107/S160053680706881X

data_2217483
_publ_section_title
;
 2,2-Dichloro-<i>N</i>-(3-nitrophenyl)acetamide
;
_journal_coeditor_code           DN2307
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o382
_journal_page_last               o382
_journal_paper_doi               10.1107/S160053680706881X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H6 Cl2 N2 O3'
_chemical_formula_moiety         'C8 H6 Cl2 N2 O3'
_chemical_formula_sum            'C8 H6 Cl2 N2 O3'
_chemical_formula_weight         249.05
_chemical_name_systematic
;
2,2-Dichloro-<i>N</i>-(3-nitrophenyl)acetamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.6092(6)
_cell_length_b                   10.6487(7)
_cell_length_c                   19.8680(10)
_cell_measurement_reflns_used    4893
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.80
_cell_volume                     2033.0(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with Sapphire CCD Detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f scans.
;
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11267
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.8645
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALE3 ABSPACK; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.364
_refine_ls_extinction_coef       0.0230(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+1.4567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                1614
_reflns_number_total             2072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2307.cif
_cod_data_source_block           I
_cod_database_code               2217483
_cod_database_fobs_code          2217483