Enantioselective Synthesis of Azamerone.
Landry, Matthew L.; McKenna, Grace M.; Burns, Noah Z.; Journal of the American Chemical Society 141 (2019) 2867–2871; doi:10.1021/jacs.8b12566

data_4128453
_publ_section_title
;
 Enantioselective Synthesis of Azamerone.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2867
_journal_page_last               2871
_journal_paper_doi               10.1021/jacs.8b12566
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C10 H18 B Cl O2'
_chemical_formula_sum            'C10 H18 B Cl O2'
_chemical_formula_weight         216.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                105.065(2)
_cell_angle_beta                 95.119(2)
_cell_angle_gamma                114.634(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3390(7)
_cell_length_b                   7.6739(7)
_cell_length_c                   11.4931(10)
_cell_measurement_reflns_used    7439
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      3.05
_cell_volume                     553.57(9)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
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_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_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
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_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.437
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_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.9327
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.238
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_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.4249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2509
_reflns_number_total             2788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b12566_si_005.cif
_cod_data_source_block           su1713
_cod_database_code               4128453
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              14637
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