2,2,2-Trichloro-<i>N</i>-(2,5-dimethylphenyl)acetamide
Gowda, B. Thimme; Foro, Sabine; Fuess, Hartmut; Acta Crystallographica Section E 64 (2008) o828–; doi:10.1107/S1600536808009264

data_2218204
_publ_section_title
;
 2,2,2-Trichloro-<i>N</i>-(2,5-dimethylphenyl)acetamide
;
_journal_coeditor_code           NG2441
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o828
_journal_paper_doi               10.1107/S1600536808009264
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H10 Cl3 N O'
_chemical_formula_moiety         'C10 H10 Cl3 N O'
_chemical_formula_sum            'C10 H10 Cl3 N O'
_chemical_formula_weight         266.54
_chemical_name_systematic
;
2,2,2-Trichloro-<i>N</i>-(2,5-dimethylphenyl)acetamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   4.9173(9)
_cell_length_b                   11.2900(10)
_cell_length_c                   21.070(2)
_cell_measurement_reflns_used    1061
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.63
_cell_volume                     1169.7(3)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi scans.
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.1683
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6121
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.756
_refine_ls_abs_structure_details 'Flack (1983), 887 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.2564
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1675P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.3085
_reflns_number_gt                703
_reflns_number_total             2314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2441.cif
_cod_data_source_block           I
_cod_database_code               2218204
_cod_database_fobs_code          2218204