2-(Diethylamino)-<i>N</i>-(2,6-dimethylphenyl)acetamide, a low-temperature redetermination
Bambagiotti-Alberti, Massimo; Bruni, Bruno; Di Vaira, Massimo; Giannellini, Valerio; Guerri, Annalisa; Acta Crystallographica Section E 63 (2007) o768–o770; doi:10.1107/S1600536807001523

data_2212162
_publ_section_title
;
 2-(Diethylamino)-<i>N</i>-(2,6-dimethylphenyl)acetamide, a
 low-temperature redetermination
;
_journal_coeditor_code           FL2092
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o768
_journal_page_last               o770
_journal_paper_doi               10.1107/S1600536807001523
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H22 N2 O'
_chemical_formula_moiety         'C14 H22 N2 O'
_chemical_formula_sum            'C14 H22 N2 O'
_chemical_formula_weight         234.34
_chemical_name_common            lidocaine
_chemical_name_systematic
;
2-(Diethylamino)-<i>N</i>-(2,6-dimethylphenyl)acetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 122.340(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.9590(3)
_cell_length_b                   13.8003(3)
_cell_length_c                   18.8288(5)
_cell_measurement_reflns_used    12697
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.0
_cell_volume                     2845.00(15)
_computing_cell_refinement       'Crysalis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Excalibur PX Ultra CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Oxford Enhance ULTRA assembly'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34455
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.7630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.235
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5218
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0974P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                3547
_reflns_number_total             5218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2092.cif
_cod_data_source_block           I
_cod_original_cell_volume        2845.00(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212162
_cod_database_fobs_code          2212162