Atroposelective attack of nucleophiles and electrophiles on 2-acyl-1-naphthamides and their enolates
Clayden, Jonathan; Westlund, Neil; Beddoes, Roy L.; Helliwell, Madeleine; Journal of the Chemical Society, Perkin Transactions 1  (2000) 1351–; doi:10.1039/b000668h

data_7213261
_publ_section_title
;
 Atroposelective attack of nucleophiles and electrophiles on
 2-acyl-1-naphthamides and their enolates
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1351
_journal_paper_doi               10.1039/b000668h
_journal_year                    2000
_chemical_formula_moiety         'C21 H29 N O2 '
_chemical_formula_sum            'C21 H29 N O2'
_chemical_formula_weight         327.47
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             1997-04-11
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.404(1)
_cell_length_b                   19.6149(8)
_cell_length_c                   16.222(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      39.9
_cell_measurement_theta_min      38.9
_cell_volume                     3946.9(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
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_diffrn_orient_matrix_UB_12      0.04910
_diffrn_orient_matrix_UB_13      -0.01586
_diffrn_orient_matrix_UB_21      -0.00219
_diffrn_orient_matrix_UB_22      -0.01326
_diffrn_orient_matrix_UB_23      -0.05950
_diffrn_orient_matrix_UB_31      -0.08034
_diffrn_orient_matrix_UB_32      -0.00352
_diffrn_orient_matrix_UB_33      0.00287
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.00000
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_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         79.16
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        2.66
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.546
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_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colourlessblock
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_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.00000023(8)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.669
_refine_ls_goodness_of_fit_obs   3.098
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_obs          0.0569
_refine_ls_shift/esd_max         0.0003
_refine_ls_shift/esd_mean        0.0237
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0468
_refine_ls_wR_factor_obs         0.0454
_reflns_number_observed          2892
_reflns_number_total             4527
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            b000668hsup1.cif
_cod_data_source_block           S587
_cod_depositor_comments
;
 Renaming the _geom_torsion_site_symmetry_4 data item to _geom_torsion.
 The initial data name misassignment was cause by the incorrect data name
 order in the loop and the removal of data items containing only unknown
 ('?') or inapplicable ('.') values.

 Antanas Vaitkus,
 2018-08-08

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) +
0.00002|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) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3947.1(5)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        'C21 H29 N O2 '
_cod_database_code               7213261