<i>N</i>-<i>tert</i>-Butyl-2-methylpropanamide
Kluge, Kelly A.; Fridyland, Diana; MacBeth, Cora E.; Hardcastle, Kenneth I.; Acta Crystallographica Section E 67 (2011) o2143–; doi:10.1107/S1600536811028947

data_2231083
_publ_section_title
;
 <i>N</i>-<i>tert</i>-Butyl-2-methylpropanamide
;
_journal_coeditor_code           FJ2438
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2143
_journal_paper_doi               10.1107/S1600536811028947
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H17 N O'
_chemical_formula_moiety         'C8 H17 N O'
_chemical_formula_sum            'C8 H17 N O'
_chemical_formula_weight         143.23
_chemical_melting_point          393
_chemical_name_systematic
;
<i>N</i>-<i>tert</i>-butyl-2-methylpropanamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.133(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0378(6)
_cell_length_b                   11.3939(8)
_cell_length_c                   9.5390(6)
_cell_measurement_reflns_used    4549
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      69.09
_cell_measurement_theta_min      4.83
_cell_volume                     943.60(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6358
_diffrn_reflns_theta_full        69.08
_diffrn_reflns_theta_max         69.08
_diffrn_reflns_theta_min         4.83
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.155
_refine_ls_abs_structure_details 'Flack (1983), 812 Friedel pairs'
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2662
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0880P)^2^+0.0504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                2624
_reflns_number_total             2662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fj2438.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231083
_cod_database_fobs_code          2231083