<i>N</i>-(3,5-Dichlorophenyl)-2,2,2-trimethylacetamide
Gowda, B. Thimme; Kožíšek, Jozef; Tokarčík, Miroslav; Fuess, Hartmut; Acta Crystallographica Section E 63 (2007) o2071–o2072; doi:10.1107/S1600536807013980

data_2213270
_publ_section_title
;
 <i>N</i>-(3,5-Dichlorophenyl)-2,2,2-trimethylacetamide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2071
_journal_page_last               o2072
_journal_paper_doi               10.1107/S1600536807013980
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C11 H13 Cl2 N O'
_chemical_formula_sum            'C11 H13 Cl2 N O'
_chemical_formula_weight         246.12
_chemical_name_systematic
;
 N-(3,5-dichlorophenyl)-2,2,2-trimethylacetamide
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.655(2)
_cell_length_b                   9.999(3)
_cell_length_c                   23.275(9)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      20.7284
_cell_measurement_theta_min      2.9069
_cell_volume                     2479.7(13)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
'ORTEP3 for Windows (Farrugia, 1997); PLATON (Spek, 2003)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2003) and WINGX
(Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_device_type  'Xcalibur System, Oxford Diffraction, Ltd.'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14622
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.174
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                1165
_reflns_number_total             2250
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2142.cif
_cod_data_source_block           I
_cod_database_code               2213270
_cod_database_fobs_code          2213270