Use of 5,5-(dimethyl)-i-Pr-PHOX as a practical equivalent to t-Bu-PHOX in asymmetric catalysis.
Bélanger, Etienne; Pouliot, Marie-France; Paquin, Jean-François; Organic letters 11 (2009) 2201–2204; doi:10.1021/ol9005618

data_1503895
_publ_section_title
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 Use of 5,5-(dimethyl)-i-Pr-PHOX as a practical equivalent to t-Bu-PHOX in
 asymmetric catalysis.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2201
_journal_page_last               2204
_journal_paper_doi               10.1021/ol9005618
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C26 H28 Cl2 N O P Pd'
_chemical_formula_weight         578.76
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           19
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.45
_cell_volume                     2469.7(3)
_computing_cell_refinement       'APEX 2 (Bruker, 2005b)'
_computing_data_collection       'APEX 2 (Bruker, 2005b)'
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_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD'
_diffrn_measurement_method       \w
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_number            30508
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_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_correction_T_min  0.7643
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Bruker, 2005a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1176
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.411
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(16)
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     293
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0206
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+0.6420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                5748
_reflns_number_total             5950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol9005618_si_002.cif
_cod_data_source_block           jfp006
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

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

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_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1503895