Importance of a 4-Alkyl Substituent for Activity in the Englerin Series.
Elliott, Daniel C.; Beutler, John A.; Parker, Kathlyn A.; ACS medicinal chemistry letters 8 (2017) 746–750; doi:10.1021/acsmedchemlett.7b00161

data_4516813
_publ_section_title
;
 Importance of a 4-Alkyl Substituent for Activity in the Englerin Series.
;
_journal_issue                   7
_journal_name_full               'ACS medicinal chemistry letters'
_journal_page_first              746
_journal_page_last               750
_journal_paper_doi               10.1021/acsmedchemlett.7b00161
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C22 H42 O3 Si'
_chemical_formula_weight         382.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.860(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6395(4)
_cell_length_b                   32.5286(11)
_cell_length_c                   12.7292(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5034.3(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            235060
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.706
_diffrn_reflns_theta_min         3.214
_exptl_absorpt_coefficient_mu    0.220
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_F_000             1626
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 4094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         26590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.2123
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          1.190
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1808P)^2^+0.2221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2634
_refine_ls_wR_factor_ref         0.3353
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                10954
_reflns_number_total             26590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ml7b00161_si_003.cif
_cod_data_source_block           de_a1
_cod_depositor_comments
;

2020-08-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C38 H89 O41 Si12'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1539.17
_cod_database_code               4516813
_shelxl_version_number           2013-3
_shelx_res_checksum              27314
_shelx_hkl_checksum              94516