The crystal structure of 2-[(<i>tert</i>-butyldiphenylsilyl)oxy]-1,2-diphenylethan-1-one
Di Grandi, Martin J.; Taylor, Brett; Corfield, Peter W. R.; IUCrData 4 (2019) x190478–; doi:10.1107/S2414314619004784

data_1550879
_publ_section_title
;
 The crystal structure of
 2-[(<i>tert</i>-butyldiphenylsilyl)oxy]-1,2-diphenylethan-1-one
;
_journal_coeditor_code           LH4045
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x190478
_journal_paper_doi               10.1107/S2414314619004784
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C30 H30 O2 Si'
_chemical_formula_moiety         'C30 H30 O2 Si'
_chemical_formula_sum            'C30 H30 O2 Si'
_chemical_formula_weight         450.63
_chemical_name_systematic
;
2-[(<i>tert</i>-Butyldiphenylsilyl)oxy]-1,2-diphenylethan-1-one
;
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                78.9928(14)
_cell_angle_beta                 83.6739(15)
_cell_angle_gamma                60.2736(11)
_cell_formula_units_Z            2
_cell_length_a                   10.3403(3)
_cell_length_b                   10.3926(3)
_cell_length_c                   14.1442(3)
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    300.0(10)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     1295.45(6)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
KappaCCD Server Software (Nonius, 1997)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD'
_diffrn_measurement_method       'combination of \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6102
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.742
_diffrn_reflns_theta_min         2.268
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.2900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                5246
_reflns_number_total             6102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4045sup1.cif
_cod_data_source_block           I
_cod_database_code               1550879
_cod_database_fobs_code          1550879
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              99610
_shelx_res_checksum              90134