2-(Adamantan-1-yl)-1,3-bis(4-methylphenyl)propan-2-ol
Babjaková, Eva; Bartoš, Peter; Vícha, Robert; Acta Crystallographica Section E 69 (2013) o108–; doi:10.1107/S1600536812050647

data_2237202
_publ_section_title
;
 2-(Adamantan-1-yl)-1,3-bis(4-methylphenyl)propan-2-ol
;
_journal_coeditor_code           NK2194
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o108
_journal_paper_doi               10.1107/S1600536812050647
_journal_volume                  69
_journal_year                    2013
_chemical_formula_analytical     'C27 H34 O'
_chemical_formula_iupac          'C27 H34 O'
_chemical_formula_moiety         'C27 H34 O'
_chemical_formula_structural     'C27 H34 O'
_chemical_formula_sum            'C27 H34 O'
_chemical_formula_weight         374.54
_chemical_melting_point          404
_chemical_name_systematic
;
2-(Adamantan-1-yl)-1,3-bis(4-methylphenyl)propan-2-ol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.718(3)
_cell_angle_beta                 81.700(3)
_cell_angle_gamma                80.134(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4065(2)
_cell_length_b                   13.1474(4)
_cell_length_c                   13.3466(4)
_cell_measurement_reflns_used    4289
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.7751
_cell_measurement_theta_min      3.1413
_cell_volume                     1040.75(6)
_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 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.4353
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur (Sapphire2)'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0102
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6750
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0483P)^2^+0.1419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                2925
_reflns_number_total             3675
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2194.cif
_cod_data_source_block           I
_cod_database_code               2237202
_cod_database_fobs_code          2237202