Investigation of arene–arene interaction in stereoselective MCPBA epoxidation
Kishikawa, Keiki; Naruse, Mamoru; Kohmoto, Shigeo; Yamamoto, Makoto; Yamaguchi, Kentaro; Journal of the Chemical Society, Perkin Transactions 1  (2001) 462–; doi:10.1039/b004098n

data_7216886
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Investigation of arene--arene interaction in stereoselective MCPBA
 epoxidation
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              462
_journal_paper_doi               10.1039/b004098n
_journal_year                    2001
_chemical_formula_moiety         'C20 H25 N O3 '
_chemical_formula_sum            'C20 H25 N O3'
_chemical_formula_weight         327.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Fri May 20 13:45:34 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 98.060(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.665(1)
_cell_length_b                   9.667(1)
_cell_length_c                   16.100(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      21.9
_cell_volume                     1797.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.08028
_diffrn_orient_matrix_UB_12      0.03802
_diffrn_orient_matrix_UB_13      0.00372
_diffrn_orient_matrix_UB_21      -0.02505
_diffrn_orient_matrix_UB_22      0.08528
_diffrn_orient_matrix_UB_23      0.02767
_diffrn_orient_matrix_UB_31      0.02058
_diffrn_orient_matrix_UB_32      -0.04452
_diffrn_orient_matrix_UB_33      0.05618
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  3.75
_diffrn_reflns_av_sigmaI/netI    0.102
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3603
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         67.60
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        1.18
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.73
_refine_ls_extinction_coef       0.74(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.911
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0591
_refine_ls_shift/esd_max         0.1650
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00017|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0614
_reflns_number_observed          2013
_reflns_number_total             3428
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            b004098n.txt
_cod_data_source_block           kentax_kishikawa_tboeu_98-
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00017|Fo|^2^]' 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) + 0.00017|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1797.7(3)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C20 H25 N O3 '
_cod_database_code               7216886