Redetermination of 2,4,6-tricyclohexyl-1,3,5-trioxane
Moreno-Fuquen, Rodolfo; Rios, Eunice; Paredes, Rodrigo; Jaramillo, Luz Marina; Zukerman-Schpector, Julio; Acta Crystallographica Section E 64 (2008) o1301–; doi:10.1107/S1600536808018084

data_2218761
_publ_section_title
;
 Redetermination of 2,4,6-tricyclohexyl-1,3,5-trioxane
;
_journal_coeditor_code           LH2635
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1301
_journal_paper_doi               10.1107/S1600536808018084
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H36 O3'
_chemical_formula_moiety         'C21 H36 O3'
_chemical_formula_sum            'C21 H36 O3'
_chemical_formula_weight         336.50
_chemical_melting_point          435.0(10)
_chemical_name_systematic
;
2,4,6-tricyclohexyl-1,3,5-trioxane
;
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.8542(3)
_cell_length_b                   11.8542(3)
_cell_length_c                   7.9908(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     972.45(5)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CAD-4 SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1372
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         439
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.1112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                382
_reflns_number_total             439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2635.cif
_cod_data_source_block           I
_cod_original_cell_volume        972.44(5)
_cod_database_code               2218761
_cod_database_fobs_code          2218761