Ethyl 4-[(3,5-di-<i>tert</i>-butyl-2-hydroxybenzyl)amino]benzoate
Shakir, Raied Mustafa; Ariffin, Azhar; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) o2916–; doi:10.1107/S1600536810040742

data_2227253
_publ_section_title
;
 Ethyl 4-[(3,5-di-<i>tert</i>-butyl-2-hydroxybenzyl)amino]benzoate
;
_journal_coeditor_code           BT5371
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2916
_journal_paper_doi               10.1107/S1600536810040742
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H33 N O3'
_chemical_formula_moiety         'C24 H33 N O3'
_chemical_formula_sum            'C24 H33 N O3'
_chemical_formula_weight         383.51
_chemical_name_systematic
;
Ethyl 4-[(3,5-di-<i>tert</i>-butyl-2-hydroxybenzyl)amino]benzoate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.414(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.788(3)
_cell_length_b                   8.9872(14)
_cell_length_c                   14.235(2)
_cell_measurement_reflns_used    1466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      2.1
_cell_volume                     2230.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17094
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.227
_refine_ls_extinction_coef       0.0079(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3928
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+0.7154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                2428
_reflns_number_total             3928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5371.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227253
_cod_database_fobs_code          2227253