Crystal structure of <i>trans</i>-<i>N</i>,<i>N</i>'-bis(3,5-di-<i>tert</i>-butyl-2-hydroxyphenyl)oxamide methanol monosolvate
Velázquez-Carmona, Miguel-Ángel; Bernès, Sylvain; Ríos-Merino, Francisco Javier; Reyes Ortega, Yasmi; Acta Crystallographica Section E 72 (2016) 918–921; doi:10.1107/S205698901600880X

data_2241704
_publ_section_title
;
 Crystal structure of
 <i>trans</i>-<i>N</i>,<i>N</i>'-bis(3,5-di-<i>tert</i>-butyl-2-hydroxyphenyl)oxamide
 methanol monosolvate
;
_journal_coeditor_code           SU5302
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              918
_journal_page_last               921
_journal_paper_doi               10.1107/S205698901600880X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C30 H44 N2 O4, C H4 O'
_chemical_formula_moiety         'C30 H44 N2 O4, C H4 O'
_chemical_formula_sum            'C31 H48 N2 O5'
_chemical_formula_weight         528.71
_chemical_melting_point          496
_chemical_name_systematic
'<i>trans</i>-<i>N</i>,<i>N</i>'-Bis(3,5-di-<i>tert</i>-butyl-2-hydroxyphenyl)oxamide methanol monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.722(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.614(3)
_cell_length_b                   10.5561(11)
_cell_length_c                   10.6875(9)
_cell_measurement_reflns_used    3123
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      28.4800
_cell_measurement_theta_min      4.2890
_cell_volume                     3114.0(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and MERCURY (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>CifTab</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298.0(10)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16488
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.937
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.623
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+2.0368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                2152
_reflns_number_total             3188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5302sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3113.9(5)
_cod_database_code               2241704
_shelx_hkl_checksum              99847
_shelx_res_checksum              74344
_cod_database_fobs_code 2241704