2,2,2-Trimethyl-<i>N</i>-(2-methylphenyl)acetamide
Gowda, B. Thimme; Kozisek, Jozef; Tokarčík, Miroslav; Fuess, Hartmut; Acta Crystallographica Section E 63 (2007) o1983–o1984; doi:10.1107/S1600536807013918

data_2212855
_publ_section_title
;
 2,2,2-Trimethyl-<i>N</i>-(2-methylphenyl)acetamide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1983
_journal_page_last               o1984
_journal_paper_doi               10.1107/S1600536807013918
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C12 H17 N O'
_chemical_formula_sum            'C12 H17 N O'
_chemical_formula_weight         191.27
_chemical_name_systematic
;
 N-(2-methylphenyl)-2,2,2-trimethylacetamide
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.138(2)
_cell_length_b                   10.2597(19)
_cell_length_c                   11.0305(19)
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      29.592
_cell_measurement_theta_min      2.7229
_cell_volume                     1147.3(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
'ORTEP3 for Windows (Farrugia, 1997); PLATON (Spek, 2003)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997)
       PLATON (Spek, 2003)
       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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7986
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         4.2
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  0.99026
_exptl_absorpt_correction_T_min  0.96498
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1365P)^2^+0.2494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2219
_reflns_number_gt                1289
_reflns_number_total             1375
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2146.cif
_cod_data_source_block           I
_cod_database_code               2212855
_cod_database_fobs_code          2212855