2-Chloro-<i>N</i>-(2-nitrophenyl)acetamide
B. Thimme Gowda; Sabine Foro; Hartmut Fuess; Acta Crystallographica Section E 63 (2007) o1975–o1976; doi:10.1107/S1600536807013025

data_2212792
_publ_section_title
;
 2-Chloro-<i>N</i>-(2-nitrophenyl)acetamide
;
_journal_coeditor_code           BT2290
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1975
_journal_page_last               o1976
_journal_paper_doi               10.1107/S1600536807013025
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H7 Cl N2 O3'
_chemical_formula_moiety         'C8 H7 Cl N2 O3'
_chemical_formula_sum            'C8 H7 Cl N2 O3'
_chemical_formula_weight         214.61
_chemical_name_common            N-(2-nitrophenyl)-2-chloroacetamide
_chemical_name_systematic
;
2-Chloro-N-(2-nitrophenyl)acetamide
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 90.272(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.386(2)
_cell_length_b                   3.9388(8)
_cell_length_c                   28.566(3)
_cell_measurement_reflns_used    1486
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      20.28
_cell_measurement_theta_min      3.15
_cell_volume                     1843.7(5)
_computing_cell_refinement
;
CrysAlis CCD
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2004)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with Sapphire CCD detector'
_diffrn_measurement_method
;
Rotation method data acquisition using \w
;
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16544
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long prism'
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6977
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3736
_reflns_number_total             6977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2290.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2212792
_cod_database_fobs_code          2212792