Di-<i>tert</i>-butyl <i>N</i>-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methyl}iminodiacetate
François, Alison; Marty, Louise; Picard, Claude; Mallet-Ladeira, Sonia; Benoist, Eric; Acta Crystallographica Section E 68 (2012) o3162–; doi:10.1107/S1600536812042596

data_2236650
_publ_section_title
;
 Di-<i>tert</i>-butyl
 <i>N</i>-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methyl}iminodiacetate
;
_journal_coeditor_code           SU2510
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3162
_journal_paper_doi               10.1107/S1600536812042596
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H29 N5 O4'
_chemical_formula_moiety         'C20 H29 N5 O4'
_chemical_formula_sum            'C20 H29 N5 O4'
_chemical_formula_weight         403.48
_chemical_name_systematic
;
Di-<i>tert</i>-butyl
<i>N</i>-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methyl}iminodiacetate
;
_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
_cell_angle_beta                 110.840(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1568(8)
_cell_length_b                   11.4452(10)
_cell_length_c                   11.4928(11)
_cell_measurement_reflns_used    1261
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.28
_cell_measurement_theta_min      2.38
_cell_volume                     1125.66(18)
_computing_cell_refinement       'APEX2  and SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX publication routines (Farrugia, 2012) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa APEXII Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11329
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                1947
_reflns_number_total             3530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2510.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236650
_cod_database_fobs_code          2236650