Enantioselective Discrimination in the Intramolecular Quenching of an Excited Aromatic Ketone by a Ground-State Phenol
Miguel A. Miranda; Agustin Lahoz; Ramón Martínez-Máñez; Francisco Boscá; José V. Castell; Julia Pérez-Prieto; Journal of the American Chemical Society 121 (1999) 11569–11570; doi:10.1021/ja990823s

data_4116628
_publ_section_title
;
 Enantioselective Discrimination in the Intramolecular Quenching of an
 Excited Aromatic Ketone by a Ground-State Phenol
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11569
_journal_page_last               11570
_journal_paper_doi               10.1021/ja990823s
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C23 H21 N O5 S'
_chemical_formula_weight         423.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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
_cell_angle_alpha                79.70(5)
_cell_angle_beta                 74.71(4)
_cell_angle_gamma                87.15(5)
_cell_formula_units_Z            1
_cell_length_a                   7.889(5)
_cell_length_b                   8.294(5)
_cell_length_c                   8.727(5)
_cell_measurement_reflns_used    93
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.21
_cell_measurement_theta_min      9.27
_cell_volume                     541.9(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2602
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        4.31
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.3465
_exptl_absorpt_correction_T_min  0.2697
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   0.800
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_refine_ls_number_parameters     280
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.815
_refine_ls_restrained_S_obs      0.799
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_obs          0.0297
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0874
_refine_ls_wR_factor_obs         0.0835
_reflns_number_observed          2483
_reflns_number_total             2602
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja990823s_3.cif
_cod_data_source_block           ma2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        541.9(5)
_cod_database_code               4116628