2,2,2-Trimethyl-<i>N</i>-(4-methylphenyl)acetamide
B. Thimme Gowda; Jozef Kožíšek; Miroslav Tokarčík; Hartmut Fuess; Acta Crystallographica Section E 63 (2007) o2327–o2328; doi:10.1107/S1600536807015140

data_2213277
_publ_section_title
;
 2,2,2-Trimethyl-<i>N</i>-(4-methylphenyl)acetamide
;
_journal_coeditor_code           DN2155
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2327
_journal_page_last               o2328
_journal_paper_doi               10.1107/S1600536807015140
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H17 N O'
_chemical_formula_moiety         'C12 H17 N O'
_chemical_formula_sum            'C12 H17 N O'
_chemical_formula_weight         191.27
_chemical_name_systematic
;
2,2,2-Trimethyl-N-(4-methylphenyl)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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6900(12)
_cell_length_b                   10.1287(16)
_cell_length_c                   23.923(3)
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      30.0523
_cell_measurement_theta_min      2.549
_cell_volume                     2348.0(6)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'ORTE-P3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997), PLATON (Spek, 2003) and WinGX
(Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14623
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.3186
_exptl_crystal_size_mid          0.1853
_exptl_crystal_size_min          0.0894
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.073
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.0986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                1837
_reflns_number_total             2304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2155.cif
_cod_data_source_block           I
_cod_database_code               2213277