Regio- and Stereospecific Uncatalyzed Reactions of Electron-Rich Arenes and Olefins at Organomolybdenum Enantiomeric Scaffolds
Chen, Wenyong; Sana, Kasinath; Jiang, Yi; Meyer, Esmerelda V. S.; Lapp, Stacey; Galinski, Mary R.; Liebeskind, Lanny S.; Organometallics 32 (2013) 7594–; doi:10.1021/om401087h

data_4082230
_publ_section_title
;
 Regio- and Stereospecific Uncatalyzed Reactions of Electron-Rich Arenes
 and Olefins at Organomolybdenum Enantiomeric Scaffolds
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7594
_journal_paper_doi               10.1021/om401087h
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C24 H23 N O5 S'
_chemical_formula_sum            'C24 H23 N O5 S'
_chemical_formula_weight         437.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.6870(10)
_cell_angle_beta                 84.4040(10)
_cell_angle_gamma                82.763(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0781(2)
_cell_length_b                   9.0667(2)
_cell_length_c                   14.8527(4)
_cell_measurement_reflns_used    4324
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.02
_cell_measurement_theta_min      3.12
_cell_volume                     1028.21(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9521
_diffrn_reflns_theta_full        66.57
_diffrn_reflns_theta_max         66.57
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.8335
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.3900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                3014
_reflns_number_total             3306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401087h_si_002.cif
_cod_data_source_block           wyc_06_044_Cmpd_26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082230