<i>N</i>,<i>N</i>,<i>N</i>'-Triacetyl-2,6-diamino-4-<i>tert</i>-butylanisole
Polson, Matthew I. J.; Steel, Peter J.; Acta Crystallographica Section E 62 (2006) o1300–o1301; doi:10.1107/S1600536806007768

data_2208718
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>'-Triacetyl-2,6-diamino-4-<i>tert</i>-butylanisole
;
_journal_coeditor_code           SJ2012
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1300
_journal_page_last               o1301
_journal_paper_doi               10.1107/S1600536806007768
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H24 N2 O4'
_chemical_formula_moiety         'C17 H24 N2 O4'
_chemical_formula_sum            'C17 H24 N2 O4'
_chemical_formula_weight         320.38
_chemical_melting_point          452
_chemical_name_systematic
;
N,N,N'-Triacetyl-2,6-diamino-4-t-butylanisole
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9409(6)
_cell_length_b                   20.9722(14)
_cell_length_c                   8.4392(6)
_cell_measurement_reflns_used    10745
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.416
_cell_measurement_theta_min      2.601
_cell_volume                     1759.4(2)
_computing_cell_refinement       APEXII
_computing_data_collection       'APEXII (Bruker 2004)'
_computing_data_reduction        APEXII
_computing_molecular_graphics
;
ORTEP-3 (Version 1.08; Farrugia, 1997) and MERCURY (Version Bruno <i>et
al.</i>,  2002)
;
_computing_publication_material
'enCIFER (Version 1.1; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  APEXII
_computing_structure_solution    APEXII
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14772
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEXII; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.334
_refine_ls_abs_structure_details 'Friedel pairs were merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0562P)^2^+0.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1858
_reflns_number_total             1934
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2012.cif
_cod_data_source_block           I
_cod_database_code               2208718
_cod_database_fobs_code          2208718