Crystal structure of 1-{1-[2-(phenylselanyl)phenyl]-1<i>H</i>-1,2,3-triazol-4-yl}cyclohexan-1-ol
Camargo, Leandro R. S.; Zukerman-Schpector, Julio; Deobald, Anna M.; Braga, Antonio L.; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) o200–o201; doi:10.1107/S2056989015003242

data_2240458
_publ_section_title
;
 Crystal structure of
 1-{1-[2-(phenylselanyl)phenyl]-1<i>H</i>-1,2,3-triazol-4-yl}cyclohexan-1-ol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o200
_journal_page_last               o201
_journal_paper_doi               10.1107/S2056989015003242
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H21 N3 O Se'
_chemical_formula_moiety         'C20 H21 N3 O Se'
_chemical_formula_sum            'C20 H21 N3 O Se'
_chemical_formula_weight         398.36
_chemical_name_systematic
;
1-{1-[2-(Phenylselanyl)phenyl]-1<i>H</i>-1,2,3-triazol-4-yl}cyclohexan-1-ol
;
_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                112.432(4)
_cell_angle_beta                 92.889(3)
_cell_angle_gamma                104.059(3)
_cell_formula_units_Z            4
_cell_length_a                   10.7480(4)
_cell_length_b                   13.7497(6)
_cell_length_c                   13.8849(5)
_cell_measurement_reflns_used    19807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3257
_cell_measurement_theta_min      3.4856
_cell_volume                     1816.28(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMOL</i> (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
<i>MarvinSketch</i> (ChemAxon, 2010) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Agilent SuperNova CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26101
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_min         3.488
_exptl_absorpt_coefficient_mu    2.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.064
_refine_diff_density_min         -1.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0551P)^2^+1.3888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                7014
_reflns_number_total             7291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5431sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1816.28(13)
_cod_database_code               2240458
_cod_database_fobs_code          2240458
_shelx_estimated_absorpt_t_min   0.595
_shelx_estimated_absorpt_t_max   0.869
_shelx_hkl_checksum              6069
_shelx_res_checksum              26715