Enantioselective Total Synthesis of Fluvirucinin B1.
Guignard, Guillaume; Llor, Núria; Molins, Elies; Bosch, Joan; Amat, Mercedes; Organic letters 18 (2016) 1788–1791; doi:10.1021/acs.orglett.6b00513

data_1543034
_publ_section_title
;
 Enantioselective Total Synthesis of Fluvirucinin B1.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1788
_journal_page_last               1791
_journal_paper_doi               10.1021/acs.orglett.6b00513
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24  H49  N1  O2  Si1'
_chemical_formula_sum            'C24 H49 N O2 Si'
_chemical_formula_weight         411.73
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-12-04T18:26:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.786(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6625(2)
_cell_length_b                   21.1407(6)
_cell_length_c                   13.3829(3)
_cell_measurement_reflns_used    5742
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.7450
_cell_measurement_theta_min      3.8820
_cell_measurement_wavelength     1.54184
_cell_volume                     2719.82(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Agilent Supernova Atlas Dual Source'
_diffrn_orient_matrix_type
'x-axis points to radiation source - matrix specified in reciprocal space'
_diffrn_orient_matrix_UB_11      -0.138868
_diffrn_orient_matrix_UB_12      -0.069159
_diffrn_orient_matrix_UB_13      -0.015568
_diffrn_orient_matrix_UB_21      -0.001694
_diffrn_orient_matrix_UB_22      0.025977
_diffrn_orient_matrix_UB_23      -0.109639
_diffrn_orient_matrix_UB_31      0.113086
_diffrn_orient_matrix_UB_32      -0.084671
_diffrn_orient_matrix_UB_33      -0.020993
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18365
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.406
_diffrn_reflns_theta_min         3.319
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fiber
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.5716
_exptl_crystal_size_mid          0.1089
_exptl_crystal_size_min          0.0351
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
'Flack x determined using 2842 quotients [(I+)-(I-)]/[(I+)+(I-)]'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+2.1316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                7828
_reflns_number_total             9939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b00513_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1543034.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C24 H49 N1 O2 Si1'
_cod_database_code               1543034
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97