Crystal structure of 2,4,6-tris(cyclohexyloxy)-1,3,5-triazine
Sankolli, Ravish; Hauser, Jürg; Row, T. N. Guru; Hulliger, Jürg; Acta Crystallographica Section E 71 (2015) 1328–1331; doi:10.1107/S2056989015018782

data_2241198
_publ_section_title
;
 Crystal structure of 2,4,6-tris(cyclohexyloxy)-1,3,5-triazine
;
_journal_coeditor_code           SU5213
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1328
_journal_page_last               1331
_journal_paper_doi               10.1107/S2056989015018782
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H33 N3 O3'
_chemical_formula_moiety         'C21 H33 N3 O3'
_chemical_formula_sum            'C21 H33 N3 O3'
_chemical_formula_weight         375.50
_chemical_name_systematic
;
2,4,6-Tris(cyclohexyloxy)-1,3,5-triazine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.528(2)
_cell_angle_beta                 95.982(2)
_cell_angle_gamma                112.110(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7020(2)
_cell_length_b                   10.1456(3)
_cell_length_c                   11.2064(3)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.743
_cell_measurement_theta_min      2.176
_cell_volume                     1002.30(5)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2014)
;
_computing_molecular_graphics
;
POV-RAY (<i>POV-RAY</i> Team, 2004) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL-2014/7 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-2014/7 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent SuperNova, Eos diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24791
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.853
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.65694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0651P)^2^+0.7913P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                3603
_reflns_number_total             4106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5213sup1.cif
_cod_data_source_block           I
_cod_database_code               2241198
_cod_database_fobs_code          2241198
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              42546
_shelx_res_checksum              44207