Catalytic Asymmetric Oxidative Couplings of 2-Naphthols by TridentateN-Ketopinidene-Based Vanadyl Dicarboxylates
Barhate, Nivrutti B.; Chen, Chien-Tien; Organic Letters 4 (2002) 2529–; doi:10.1021/ol026156g

data_1507470
_publ_section_title
;
 Catalytic Asymmetric Oxidative Couplings of 2-Naphthols by
 TridentateN-Ketopinidene-Based Vanadyl Dicarboxylates
;
_journal_issue                   15
_journal_name_full               'Organic Letters'
_journal_page_first              2529
_journal_paper_doi               10.1021/ol026156g
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C52 H48 O6'
_chemical_formula_weight         768.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_angle_beta                 78.070(15)
_cell_angle_gamma                65.68(2)
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_cell_length_a                   10.6650(5)
_cell_length_b                   11.0950(5)
_cell_length_c                   19.9340(9)
_cell_measurement_temperature    295(2)
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_computing_cell_refinement       'Denzo-SMN & Scalepack'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Denzo-SMN & Scalepack'
_computing_molecular_graphics    SHELX
_computing_publication_material  SHELX
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f-\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -23
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_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   Multiscan(Sortav)
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.188
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1386P)^2^+2.1285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3007
_refine_ls_wR_factor_obs         0.2619
_reflns_number_observed          4749
_reflns_number_total             7267
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol026156g_s2.cif
_cod_data_source_block           ic7942
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1386P)^2^+2.1285P] 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^)+(0.1386P)^2^+2.1285P] 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        2102.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507470