data_2001827
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 820
_journal_page_last 824
_publ_section_title
;
The Structures of Tribenzylmethanol and 1,2,3-Triphenyl-2-propanol
;
loop_
_publ_author_name
'Ferguson, George'
'Gallagher, John F.'
'Glidewell, Christopher'
'Liles, David C.'
'Zakaria, Choudhury M.'
_chemical_name_systematic '1,2,3-Triphenyl-2-propanol'
_chemical_name_common Dibenzylphenylmethanol
_chemical_formula_moiety 'C21 H20 O '
_chemical_formula_sum 'C21 H20 O '
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_weight 288.39
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
_cell_length_a 23.0194(12)
_cell_length_b 6.0483(5)
_cell_length_c 23.7136(12)
_cell_angle_alpha 90.0
_cell_angle_beta 98.012(4)
_cell_angle_gamma 90.0
_cell_volume 3269.4(4)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 9.50
_cell_measurement_theta_max 15.50
_cell_measurement_temperature 293
_exptl_crystal_description block
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.15
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.172
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 1232
_exptl_absorpt_coefficient_mu 0.065
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
O(1A) 0.41896(11) 0.1214(5) 0.83176(10) 0.0669(18) Uani d . O
C(1A) 0.41703(16) -0.1050(7) 0.84879(15) 0.056(3) Uani d . C
C(11A) 0.35445(16) -0.1920(7) 0.84002(15) 0.053(2)   Uani d . C
C(12A) 0.3415(2)   -0.4006(8) 0.86013(17) 0.072(3) Uani d . C
C(13A) 0.2841(3) -0.4794(9) 0.8531(2)   0.087(4) Uani d . C
C(14A) 0.2395(2)   -0.3515(13) 0.8257(2)   0.099(5) Uani d . C
C(15A) 0.2526(2)   -0.1518(11) 0.80536(19) 0.094(4) Uani d . C
C(16A) 0.30874(18) -0.0717(7) 0.81244(15) 0.063(3) Uani d . C
C(2A) 0.45554(16) -0.2346(7) 0.81221(18) 0.071(3) Uani d . C
C(21A) 0.43577(17) -0.2267(8) 0.74971(19) 0.061(3) Uani d . C
C(22A) 0.4023(2)   -0.3899(8) 0.7216(2)   0.076(3) Uani d . C
C(23A) 0.3832(2)   -0.3774(10) 0.6641(2)   0.093(4) Uani d . C
C(24A) 0.3973(2)   -0.1986(12) 0.6336(2)   0.092(4) Uani d . C
C(25A) 0.4315(3) -0.0356(9) 0.6603(3) 0.097(4) Uani d . C
C(26A) 0.45032(19) -0.0516(9) 0.7178(2)   0.082(3) Uani d . C
C(3A) 0.44449(16) -0.1158(7) 0.91190(16) 0.070(3) Uani d . C
C(31A) 0.41674(17) 0.0305(8) 0.95202(16) 0.059(3) Uani d . C
C(32A) 0.44252(18) 0.2286(9) 0.96977(19) 0.074(3) Uani d . C
C(33A) 0.4177(2)   0.3647(8) 1.00630(19) 0.078(3) Uani d . C
C(34A) 0.3674(2)   0.3075(9) 1.02596(18) 0.083(3) Uani d . C
C(35A) 0.3412(2)   0.1107(10) 1.0087(2)   0.093(4) Uani d . C
C(36A) 0.3657(2)   -0.0262(8) 0.97233(19) 0.082(3) Uani d . C
O(1B) 0.71587(10) 0.1772(4) 0.65382(10) 0.0614(16) Uani d . O
C(1B) 0.69571(15) -0.0467(7) 0.64815(14) 0.051(2)   Uani d . C
C(11B) 0.69556(15) -0.1275(7) 0.58781(15) 0.051(2)   Uani d . C
C(12B) 0.67123(17) -0.3298(7) 0.57006(18) 0.068(3) Uani d . C
C(13B) 0.6710(2)   -0.4056(9) 0.5150(2)   0.095(4) Uani d . C
C(14B) 0.6964(3) -0.2786(12) 0.4771(2)   0.109(5) Uani d . C
C(15B) 0.7207(2)   -0.0809(11) 0.4935(2)   0.103(4) Uani d . C
C(16B) 0.72063(17) -0.0066(8) 0.54851(18) 0.074(3) Uani d . C
C(2B) 0.73827(16) -0.1841(7) 0.68967(14) 0.057(2)   Uani d . C
C(21B) 0.80105(16) -0.1858(7) 0.67885(14) 0.052(3)   Uani d . C
C(22B) 0.82486(19) -0.3651(8) 0.65546(18) 0.076(3) Uani d . C
C(23B) 0.8827(2)   -0.3710(9) 0.6460(2)   0.091(3) Uani d . C
C(24B) 0.91781(18) -0.1910(10) 0.66064(18) 0.079(4) Uani d . C
C(25B) 0.89560(19) -0.0119(9) 0.68447(18) 0.074(3) Uani d . C
C(26B) 0.83791(18) -0.0068(7) 0.69319(15) 0.062(3) Uani d . C
C(3B) 0.63398(16) -0.0583(7) 0.66652(14) 0.061(3) Uani d . C
C(31B) 0.59055(15) 0.1054(8) 0.63716(17) 0.055(3) Uani d . C
C(32B) 0.57431(18) 0.2876(9) 0.66638(18) 0.072(3) Uani d . C
C(33B) 0.5340(2)   0.4408(8) 0.6412(3) 0.085(4) Uani d . C
C(34B) 0.51021(19) 0.4132(9) 0.5856(3) 0.089(4) Uani d . C
C(35B) 0.5260(2)   0.2353(10) 0.55582(18) 0.089(4) Uani d . C
C(36B) 0.56527(18) 0.0829(8) 0.58112(17) 0.073(3) Uani d . C
H(OA1) 0.396 0.200 0.847 0.0775 Uiso d RUP H
H(OA2) 0.433 0.146 0.785 0.0775 Uiso d RUP H
H(OB1) 0.676 0.292 0.643 0.0711 Uiso d RU H
H(12A) 0.372 -0.490 0.879 0.0819 Uiso calc RU H
H(13A) 0.276 -0.621 0.867 0.1002 Uiso calc RU H
H(14A) 0.200 -0.403 0.821 0.1106 Uiso calc RU H
H(15A) 0.222 -0.065 0.786 0.1039 Uiso calc RU H
H(16A) 0.316 0.070 0.798 0.0735 Uiso calc RU H
H(2AA) 0.456 -0.385 0.824 0.0810 Uiso calc RU H
H(2AB) 0.494 -0.176 0.819 0.0810 Uiso calc RU H
H(3AA) 0.485 -0.075 0.914 0.0788 Uiso calc RU H
H(3AB) 0.442 -0.264 0.924 0.0788 Uiso calc RU H
H(22A) 0.392 -0.515 0.742 0.0880 Uiso calc RU H
H(23A) 0.360 -0.493 0.646 0.1036 Uiso calc RU H
H(24A) 0.383 -0.188 0.594 0.1036 Uiso calc RU H
H(25A) 0.442 0.088 0.639 0.1104 Uiso calc RU H
H(26A) 0.474 0.063 0.736 0.0945 Uiso calc RU H
H(32A) 0.478 0.272 0.957 0.0822 Uiso calc RU H
H(33A) 0.436 0.501 1.018 0.0856 Uiso calc RU H
H(34A) 0.351 0.402 1.051 0.0923 Uiso calc RU H
H(35A) 0.306 0.069 1.022 0.1044 Uiso calc RU H
H(36A) 0.347 -0.162 0.961 0.0922 Uiso calc RU H
H(12B) 0.654 -0.419 0.596 0.0781 Uiso calc RU H
H(13B) 0.654 -0.544 0.503 0.1032 Uiso calc RU H
H(14B) 0.697 -0.329 0.439 0.1179 Uiso calc RU H
H(15B) 0.738 0.007 0.467 0.1151 Uiso calc RU H
H(16B) 0.738 0.132 0.559 0.0849 Uiso calc RU H
H(2BA) 0.725 -0.332 0.688 0.0666 Uiso calc RU H
H(2BB) 0.737 -0.127 0.727 0.0666 Uiso calc RU H
H(3BA) 0.638 -0.032 0.706 0.0717 Uiso calc RU H
H(3BB) 0.619 -0.203 0.659 0.0717 Uiso calc RU H
H(22B) 0.801 -0.490 0.645 0.0847 Uiso calc RU H
H(23B) 0.898 -0.498 0.630 0.1004 Uiso calc RU H
H(24B) 0.958 -0.192 0.654 0.0889 Uiso calc RU H
H(25B) 0.920 0.112 0.695 0.0848 Uiso calc RU H
H(26B) 0.823 0.121 0.709 0.0720 Uiso calc RU H
H(32B) 0.591 0.308 0.705 0.0826 Uiso calc RU H
H(33B) 0.523 0.564 0.662 0.0966 Uiso calc RU H
H(34B) 0.483 0.518 0.568 0.0990 Uiso calc RU H
H(35B) 0.510 0.217 0.517 0.0980 Uiso calc RU H
H(36B) 0.575 -0.041 0.560 0.0817 Uiso calc RU H