data_2003037 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1998 _journal_volume B54 _journal_page_first 895 _journal_page_last 906 _chemical_name_systematic ; 2,4,6-triisopropylbenzophenone ; _chemical_formula_moiety 'C22 H28 O1' _chemical_formula_sum 'C22 H28 O1' _chemical_formula_structural ? _chemical_formula_weight 308.46 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z -X+0.5,+Y+0.5,-Z+0.5 +X+0.5,-Y+0.5,+Z+0.5 _cell_length_a 13.293(2) _cell_length_b 16.657(2) _cell_length_c 8.944(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.090(10) _cell_angle_gamma 90.00 _cell_volume 1977.5(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 15 _cell_measurement_temperature 297 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'Colourless' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.5 _exptl_crystal_density_diffrn 1.036 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 672 _exptl_absorpt_coefficient_mu 0.061 _exptl_absorpt_correction_type 'none' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Rigaku AFC-5' _diffrn_measurement_method \q-2\q _diffrn_reflns_number 3641 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_decay_% 0 _reflns_number_total 3486 _reflns_number_observed 1941 _reflns_threshold_expression '|F~o~| > 3\s(|F~o~|)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.072 _refine_ls_wR_factor_obs 0.069 _refine_ls_goodness_of_fit_obs 1.21 _refine_ls_number_reflns 1941 _refine_ls_number_parameters 208 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s ^2^(F) + 0.0009F^2^]' _refine_ls_shift/esd_max 0.01 _refine_ls_shift/esd_mean 0.0004 _refine_diff_density_max 0.22 _refine_diff_density_min -0.24 _refine_ls_extinction_method 'None' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _atom_type_scat_source 'International Tables Vol.IV(1974)' ; AFC/MSC Diffractometer Control System ; ; AFC/MSC Diffractometer Control System (Rigaku Corporation, 1993) ; ; CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996) ; 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_occupancy O1 0.64720(10) 0.28200(10) 0.6424(2) 0.0903(8) Uij 1.000 C2 0.7421(2) 0.10470(10) 0.7132(3) 0.0606(9) Uij 1.000 C3 0.7914(2) 0.03900(10) 0.6557(3) 0.0720(10) Uij 1.000 C4 0.7687(2) 0.00870(10) 0.5154(3) 0.0710(10) Uij 1.000 C5 0.6927(2) 0.04480(10) 0.4297(3) 0.0680(10) Uij 1.000 C6 0.6392(2) 0.11130(10) 0.4799(3) 0.0570(8) Uij 1.000 C7 0.6666(2) 0.14130(10) 0.6222(3) 0.0540(8) Uij 1.000 C8 0.6152(2) 0.21660(10) 0.6748(3) 0.0594(9) Uij 1.000 C9 0.5259(2) 0.20920(10) 0.7668(2) 0.0572(8) Uij 1.000 C10 0.4754(2) 0.2780(2) 0.8095(3) 0.0760(10) Uij 1.000 C11 0.3937(2) 0.2725(2) 0.8943(3) 0.0970(10) Uij 1.000 C12 0.3596(2) 0.2000(3) 0.9387(3) 0.0990(10) Uij 1.000 C13 0.4083(2) 0.1306(2) 0.8988(3) 0.0890(10) Uij 1.000 C14 0.4920(2) 0.1354(2) 0.8126(3) 0.0720(10) Uij 1.000 C15 0.7722(2) 0.1364(2) 0.8696(3) 0.0740(10) Uij 1.000 C16 0.8726(2) 0.1790(2) 0.8710(4) 0.119(2) Uij 1.000 C17 0.7728(3) 0.0715(2) 0.9871(3) 0.129(2) Uij 1.000 C18 0.8235(2) -0.0646(2) 0.4594(4) 0.1120(10) Uij 1.000 C19 0.7707(3) -0.1397(2) 0.4846(3) 0.1130(10) Uij 1.000 C20 0.8821(3) -0.0534(2) 0.3398(6) 0.211(3) Uij 1.000 C21 0.5560(2) 0.14970(10) 0.3821(3) 0.0664(9) Uij 1.000 C22 0.4814(2) 0.0895(2) 0.3128(3) 0.1020(10) Uij 1.000 C23 0.5988(2) 0.2016(2) 0.2611(3) 0.1010(10) Uij 1.000 H3 0.84410 0.01390 0.71660 0.10 Uiso 1.000 H5 0.67500 0.02370 0.33190 0.10 Uiso 1.000 H10 0.49870 0.32920 0.77640 0.10 Uiso 1.000 H11 0.35920 0.32020 0.92320 0.10 Uiso 1.000 H12 0.30250 0.19650 0.99980 0.10 Uiso 1.000 H13 0.38390 0.07930 0.92960 0.10 Uiso 1.000 H14 0.52670 0.08770 0.78380 0.10 Uiso 1.000 H15 0.72180 0.17400 0.89800 0.15 Uiso 1.000 H16A 0.89020 0.19970 0.96920 0.15 Uiso 1.000 H16B 0.86890 0.22230 0.80010 0.15 Uiso 1.000 H16C 0.92290 0.14140 0.84260 0.15 Uiso 1.000 H17A 0.79040 0.09220 1.08530 0.15 Uiso 1.000 H17B 0.82140 0.03190 0.96140 0.15 Uiso 1.000 H17C 0.70750 0.04690 0.98700 0.15 Uiso 1.000 H18 0.88680 -0.06800 0.51620 0.15 Uiso 1.000 H19A 0.80750 -0.18560 0.45240 0.15 Uiso 1.000 H19B 0.70750 -0.13630 0.42780 0.15 Uiso 1.000 H19C 0.75810 -0.14530 0.58880 0.15 Uiso 1.000 H20A 0.91880 -0.09930 0.30750 0.15 Uiso 1.000 H20B 0.92900 -0.01080 0.36240 0.15 Uiso 1.000 H20C 0.83610 -0.03680 0.25920 0.15 Uiso 1.000 H21 0.51910 0.18500 0.44400 0.15 Uiso 1.000 H22A 0.42820 0.11460 0.25280 0.15 Uiso 1.000 H22B 0.45270 0.05860 0.39050 0.15 Uiso 1.000 H22C 0.51830 0.05430 0.25080 0.15 Uiso 1.000 H23A 0.54560 0.22670 0.20120 0.15 Uiso 1.000 H23B 0.63750 0.16760 0.19930 0.15 Uiso 1.000 H23C 0.64220 0.24200 0.30600 0.15 Uiso 1.000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.1000(10) 0.0490(10) 0.121(2) -0.0030(10) 0.0540(10) -0.0010(10) C2 0.0600(10) 0.0530(10) 0.069(2) 0.0020(10) 0.0240(10) 0.0020(10) C3 0.069(2) 0.060(2) 0.087(2) 0.0130(10) 0.0220(10) 0.0070(10) C4 0.072(2) 0.053(2) 0.088(2) 0.0080(10) 0.030(2) -0.0050(10) C5 0.082(2) 0.056(2) 0.065(2) -0.0030(10) 0.0290(10) -0.0100(10) C6 0.0620(10) 0.0490(10) 0.059(2) -0.0010(10) 0.0210(10) 0.0000(10) C7 0.0590(10) 0.0420(10) 0.0610(10) -0.0020(10) 0.0270(10) 0.0000(10) C8 0.0590(10) 0.0530(10) 0.066(2) -0.0020(10) 0.0160(10) -0.0020(10) C9 0.0520(10) 0.0600(10) 0.0580(10) 0.0010(10) 0.0130(10) -0.0130(10) C10 0.071(2) 0.079(2) 0.076(2) 0.0130(10) 0.0150(10) -0.0190(10) C11 0.072(2) 0.116(3) 0.099(2) 0.027(2) 0.025(2) -0.025(2) C12 0.063(2) 0.162(3) 0.069(2) 0.001(2) 0.0260(10) -0.027(2) C13 0.072(2) 0.114(2) 0.080(2) -0.023(2) 0.027(2) -0.003(2) C14 0.063(2) 0.078(2) 0.074(2) -0.0080(10) 0.0230(10) -0.0120(10) C15 0.072(2) 0.076(2) 0.074(2) 0.0010(10) 0.0100(10) -0.0050(10) C16 0.096(2) 0.148(3) 0.110(3) -0.036(2) 0.007(2) -0.022(2) C17 0.184(3) 0.126(3) 0.077(2) -0.008(3) 0.011(2) 0.021(2) C18 0.126(3) 0.060(2) 0.147(3) 0.020(2) 0.069(2) -0.011(2) C19 0.160(3) 0.059(2) 0.119(3) 0.024(2) 0.042(2) 0.000(2) C20 0.241(5) 0.094(3) 0.298(6) 0.052(3) 0.194(5) 0.005(3) C21 0.075(2) 0.062(2) 0.062(2) -0.0020(10) 0.0150(10) 0.0000(10) C22 0.094(2) 0.098(2) 0.116(2) -0.020(2) -0.001(2) 0.014(2) C23 0.097(2) 0.100(2) 0.110(2) -0.008(2) 0.009(2) 0.039(2)