Metalated Nitriles: Internal 1,2-Asymmetric Induction
Fleming, Fraser F.; Liu, Wang; Ghosh, Somraj; Steward, Omar W.; The Journal of Organic Chemistry 73 (2008) 2803–2810; doi:10.1021/jo702681e

data_4028905
_publ_section_title
;
 Metalated Nitriles:&#x00A0; Internal 1,2-Asymmetric Induction
;
_journal_issue                   7
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              2803
_journal_page_last               2810
_journal_paper_doi               10.1021/jo702681e
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C19 H18 N2 O4 '
_chemical_formula_sum            'C19 H18 N2 O4'
_chemical_formula_weight         338.36
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'June 10, 2004'
_audit_creation_method           'by teXsan v1.8'
_audit_update_record             '2/2/06 update Omar W. Steward'
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_cell_angle_beta                 96.20(4)
_cell_angle_gamma                81.62(5)
_cell_formula_units_Z            2
_cell_length_a                   7.146(7)
_cell_length_b                   17.894(6)
_cell_length_c                   7.051(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      90.0
_cell_volume                     882.2(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
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_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
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_diffrn_orient_matrix_UB_33      -0.02390
_diffrn_radiation_detector       'scintillation counter'
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_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.14215
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_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        3.97
_diffrn_standards_interval_count 150
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_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
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_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            jo702681esup1.cif
_cod_data_source_block           compound_wl023.7
_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 
;
_cod_original_cell_volume        882.2(9)
_cod_original_sg_symbol_Hall     '-P1  '
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C19 H18 N2 O4 '
_cod_database_code               4028905