Butyl 3-(3,5-di-<i>tert</i>-butyl-4-hydroxyphenyl)propanoate
Kihle, Jan Braly; Görbitz, Carl Henrik; IUCrData 4 (2019) x190289–; doi:10.1107/S241431461900289X

data_1550688
_publ_section_title
;
 Butyl 3-(3,5-di-<i>tert</i>-butyl-4-hydroxyphenyl)propanoate
;
_journal_coeditor_code           GG4002
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x190289
_journal_paper_doi               10.1107/S241431461900289X
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C21 H34 O3'
_chemical_formula_moiety         'C21 H34 O3'
_chemical_formula_sum            'C21 H34 O3'
_chemical_formula_weight         334.48
_chemical_name_systematic
;
Butyl 3-(3,5-di-<i>tert</i>-butyl-4-hydroxyphenyl)propanoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.908(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.871(4)
_cell_length_b                   10.973(5)
_cell_length_c                   18.067(7)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.78
_cell_volume                     1955.8(14)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Photon 100 CMOS detector, Bruker D8 Venture'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.165
_diffrn_reflns_theta_min         2.172
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         6850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0572P)^2^+0.4869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                5673
_reflns_number_total             6850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gg4002sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1956.0(14)
_cod_database_code               1550688
_cod_database_fobs_code          1550688
_shelx_hkl_checksum              72607
_shelx_res_checksum              6048