2-Chloro-<i>N</i>-(3-methylphenyl)acetamide
B. Thimme Gowda; Ingrid Svoboda; Sabine Foro; Shi-qi Dou; Hartmut Fuess; Acta Crystallographica Section E 64 (2008) o208–o208; doi:10.1107/S1600536807064847

data_2217016
_publ_section_title
;
 2-Chloro-<i>N</i>-(3-methylphenyl)acetamide
;
_journal_coeditor_code           DN2289
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o208
_journal_page_last               o208
_journal_paper_doi               10.1107/S1600536807064847
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C9 H10 Cl N O'
_chemical_formula_moiety         'C9 H10 Cl N O'
_chemical_formula_sum            'C9 H10 Cl N O'
_chemical_formula_weight         183.63
_chemical_name_systematic
;
2-Chloro-<i>N</i>-(3-methylphenyl)acetamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.210(10)
_cell_angle_beta                 97.970(10)
_cell_angle_gamma                98.080(10)
_cell_formula_units_Z            4
_cell_length_a                   8.326(3)
_cell_length_b                   9.742(3)
_cell_length_c                   11.491(4)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      18.0
_cell_volume                     913.1(5)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1987)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1987)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997)
and Platon (Spek, 2003)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe STADI-4 four-circle diffractometer'
_diffrn_measurement_method       'Profile fitted scans 2\q/\w=1/1'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3214
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat prism'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.2235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                2651
_reflns_number_total             3214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2289.cif
_cod_data_source_block           I
_cod_database_code               2217016
_cod_database_fobs_code          2217016