Crystal structure of 1,3-bis-(3-<i>tert</i>-butyl-2-hy-droxy-5-methyl-benz-yl)-1,3-diazinan-5-ol monohydrate.
Rivera, Augusto; Miranda-Carvajal, Ingrid; Ríos-Motta, Jaime; Bolte, Michael; Acta crystallographica. Section E, Crystallographic communications 72 (2016) 1353–1355; doi:10.1107/S2056989016013645

data_2311342
_publ_section_title
;
 Crystal structure of
 1,3-bis-(3-<i>tert</i>-butyl-2-hy-droxy-5-methyl-benz-yl)-1,3-diazinan-5-ol
 monohydrate.
;
_journal_coeditor_code           SJ5503
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1353
_journal_page_last               1355
_journal_paper_doi               10.1107/S2056989016013645
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C28 H42 N2 O3, H2 O1'
_chemical_formula_moiety         'C28 H42 N2 O3, H2 O1'
_chemical_formula_sum            'C28 H44 N2 O4'
_chemical_formula_weight         472.65
_chemical_name_systematic
;
1,3-Bis(3-<i>tert</i>-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 97.8676(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.11944(9)
_cell_length_b                   8.25445(8)
_cell_length_c                   33.8907(3)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_cell_volume                     2804.26(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.606
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII CCD three-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25653
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         51.651
_diffrn_reflns_theta_min         1.316
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0786
_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^)+(0.0797P)^2^+7.0703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                2895
_reflns_number_total             3138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5503sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311342
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              86923
_shelx_res_checksum              64269
_shelxl_version_number           2014/6