2-[2-(1<i>H</i>-Imidazol-1-yl)-2-adamantyl]phenol
Osyanin, Vitalij A.; Popova, Yulia V.; Rybakov, Victor B.; Klimochkin, Yurij N.; Acta Crystallographica Section E 67 (2011) o396–; doi:10.1107/S1600536810053900

data_2229004
_publ_section_title
;
 2-[2-(1<i>H</i>-Imidazol-1-yl)-2-adamantyl]phenol
;
_journal_coeditor_code           CV5021
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o396
_journal_paper_doi               10.1107/S1600536810053900
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H22 N2 O'
_chemical_formula_moiety         'C19 H22 N2 O'
_chemical_formula_sum            'C19 H22 N2 O'
_chemical_formula_weight         294.39
_chemical_melting_point_gt       524
_chemical_melting_point_lt       525
_chemical_name_systematic
;
2-[2-(1<i>H</i>-Imidazol-1-yl)-2-adamantyl]phenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                67.028(6)
_cell_angle_beta                 84.863(6)
_cell_angle_gamma                72.647(6)
_cell_formula_units_Z            2
_cell_length_a                   6.3981(4)
_cell_length_b                   10.3944(7)
_cell_length_c                   12.5345(8)
_cell_measurement_reflns_used    4464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.379
_cell_measurement_theta_min      3.8289
_cell_volume                     732.22(9)
_computing_cell_refinement
'<i>CrysAlis PRO CCD</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO CCD</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis PRO RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4875
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6557
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO RED</i> (Oxford Diffraction, 2010); based on
expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.5608
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0569P)^2^+0.2906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                2300
_reflns_number_total             2600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5021.cif
_cod_data_source_block           I
_cod_database_code               2229004
_cod_database_fobs_code          2229004