Planar Polycyclic Oxaphosphoranes Incorporating a Benzophosphole Unit.
Zhao, Xu; Gan, Zhenjie; Hu, Chaopeng; Duan, Zheng; Mathey, François; Organic letters 19 (2017) 5814–5817; doi:10.1021/acs.orglett.7b02769

data_1547674
_publ_section_title
;
 Planar Polycyclic Oxaphosphoranes Incorporating a Benzophosphole Unit.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5814
_journal_page_last               5817
_journal_paper_doi               10.1021/acs.orglett.7b02769
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C26 H16 Cl O2 P'
_chemical_formula_sum            'C26 H16 Cl O2 P'
_chemical_formula_weight         426.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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;
  1 omega  -49.00   37.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
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  2 omega -102.00  -15.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
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  3 omega  -71.00   39.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
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  4 omega   27.00   99.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
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  5 omega    8.00  106.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
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  6 omega   -1.00  109.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000  120.0000 110

  7 omega   -4.00   27.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
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  8 omega   23.00   52.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
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  9 omega   59.00  106.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
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 10 omega   42.00   71.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   90.0000 29

 11 omega   46.00   90.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -30.0000 44

 12 omega   30.00   55.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000 -180.0000 25

 13 omega   69.00  109.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   90.0000 40

 14 omega  -26.00   10.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000 -180.0000 36

 15 omega  -32.00   17.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000   30.0000 49

 16 omega   45.00   71.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 26

 17 omega   40.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 59

 18 omega   58.00   85.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 27

 19 omega   43.00  103.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 60

 20 omega   89.00  174.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 85

 21 omega  100.00  178.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 78

 22 omega   68.00  115.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 47

 23 omega   37.00   66.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 29

 24 omega   82.00  109.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 27

 25 omega   90.00  168.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 78

 26 omega   57.00   84.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 27

 27 omega   40.00  119.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 79

 28 omega   37.00   85.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 48

 29 omega   41.00  102.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 61

 30 omega   54.00   85.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 31

 31 omega  103.00  178.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 75
;
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_diffrn_radiation_monochromator  graphite
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.1599P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 1547674--1547677.cif.'
_cod_original_cell_volume        994.41(9)
_cod_database_code               1547674
_chemical_oxdiff_formula         C43H53O2N1P1
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26)
;
_shelx_res_checksum              22649
_shelx_hkl_checksum              89783
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'