Accessing unusual heterocycles: ring expansion of benzoborirenes by formal cycloaddition reactions.
Sindlinger, Marvin; Ströbele, Markus; Grunenberg, Jörg; Bettinger, Holger F.; Chemical science 14 (2023) 10478–10487; doi:10.1039/d3sc03433j

data_1569873
_publ_section_title
;
 Accessing unusual heterocycles: ring expansion of benzoborirenes by
 formal cycloaddition reactions.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              10478
_journal_page_last               10487
_journal_paper_doi               10.1039/d3sc03433j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C44 H57 B O'
_chemical_formula_sum            'C44 H57 B O'
_chemical_formula_weight         612.767
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-29
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-03-29 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.678(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0778(1)
_cell_length_b                   16.2591(1)
_cell_length_c                   18.6511(2)
_cell_measurement_reflns_used    22789
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      79.6200
_cell_measurement_theta_min      3.6760
_cell_volume                     3734.24(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.5-ac5-024 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9912
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -108.00 -75.00   0.50    1.00    --  -49.84-126.00 -67.00   66
  2  \w    -70.00 -29.00   0.50    1.00    --  -49.84 126.00   9.00   82
  3  \w     48.00  91.00   0.50    1.00    --   49.84-126.00 -67.00   86
  4  \w    -78.00 -53.00   0.50    3.00    --  -90.00 126.00   9.00   50
  5  \w   -141.00-116.00   0.50    3.00    --  -90.00-126.00 -67.00   50
  6  \w    112.00 137.00   0.50    3.00    --  111.50 126.00   9.00   50
  7  \w     85.00 113.00   0.50    3.00    --  111.50-126.00 -67.00   56
  8  \w   -121.00 -44.00   0.50    1.00    --  -49.84 -57.00-120.00  154
  9  \w    -25.00  20.00   0.50    1.00    --  -49.84  19.00  30.00   90
 10  \w   -118.00 -93.00   0.50    1.00    --  -49.84-125.00  30.00   50
 11  \w    -22.00  20.00   0.50    1.00    --  -49.84  19.00-120.00   84
 12  \w   -117.00 -78.00   0.50    1.00    --  -49.84-125.00 120.00   78
 13  \w    -17.00  21.00   0.50    1.00    --   49.84 -19.00   0.00   76
 14  \w    -20.00  61.00   0.50    1.00    --   49.84 -57.00 120.00  162
 15  \w     45.00  79.00   0.50    1.00    --   49.84 -99.00   0.00   68
 16  \w      0.00  41.00   0.50    1.00    --   49.84 -99.00   0.00   82
 17  \w   -111.00 -83.00   0.50    3.00    --  -90.00   0.00 150.00   56
 18  \w    108.00 133.00   0.50    3.00    --  111.50 -81.00 -36.50   50
 19  \w     72.00  98.00   0.50    3.00    --  111.50 -99.00 -38.55   52
 20  \w     44.00 108.00   0.50    3.00    --  111.50-111.00-168.23  128
 21  \w     41.00 106.00   0.50    3.00    --  111.50 -94.00-120.00  130
 22  \w     50.00  86.00   0.50    3.00    --  111.50 -94.00 -60.00   72
 23  \w     42.00  68.00   0.50    3.00    --  111.50 -99.00 -38.55   52
 24  \w     41.00  92.00   0.50    3.00    --  111.50 -81.00 -36.50  102
 25  \w    141.00 171.00   0.50    3.00    --  111.50 125.00 -30.00   60
 26  \w     72.00 107.00   0.50    3.00    --  111.50-105.00 -63.71   70
 27  \w     61.00 104.00   0.50    3.00    --  111.50 -94.00 -90.00   86
 28  \w     72.00 108.00   0.50    3.00    --  111.50-108.00  31.03   72
 29  \w     42.00  68.00   0.50    3.00    --  111.50 -77.00-180.00   52
 30  \w    100.00 143.00   0.50    3.00    --  111.50 125.00-120.00   86
 31  \w     68.00 117.00   0.50    3.00    --  111.50   0.00  30.00   98
 32  \w     96.00 141.00   0.50    3.00    --  111.50 125.00  90.00   90
 33  \w     56.00 105.00   0.50    3.00    --  111.50 -99.00 139.02   98
 34  \w    111.00 175.00   0.50    3.00    --  111.50  30.00 -90.00  128
 35  \w     55.00 106.00   0.50    3.00    --  111.50-125.00   0.00  102
 36  \w    141.00 178.00   0.50    3.00    --  111.50  77.00-180.00   74
 37  \w    153.00 178.00   0.50    3.00    --  111.50  77.00 -60.00   50
 38  \w     43.00  68.00   0.50    3.00    --  111.50-105.00 -63.71   50
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 40  \w    117.00 143.00   0.50    3.00    --  111.50  61.00  90.00   52
 41  \w     97.00 147.00   0.50    3.00    --  111.50  77.00 -30.00  100
 42  \w     55.00 106.00   0.50    3.00    --  111.50 -94.00-150.00  102
 43  \w    130.00 156.00   0.50    3.00    --  111.50  45.00 120.00   52
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 46  \w     41.00 106.00   0.50    3.00    --  111.50 -94.00  60.00  130
 47  \w    108.00 137.00   0.50    3.00    --  111.50  61.00-150.00   58
 48  \w     77.00 106.00   0.50    3.00    --  111.50 -94.00-180.00   58
 49  \w     46.00  74.00   0.50    3.00    --  111.50-125.00 150.00   56
 50  \w     77.00 107.00   0.50    3.00    --  111.50-125.00 150.00   60
 51  \w     45.00  94.00   0.50    3.00    --  111.50 -84.00 -47.27   98
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 53  \w    104.00 178.00   0.50    3.00    --  111.50  45.00-120.00  148
 54  \w    145.00 170.00   0.50    3.00    --  111.50  15.00 120.00   50
 55  \w     41.00  66.00   0.50    3.00    --  111.50 -94.00  30.00   50
 56  \w    118.00 177.00   0.50    3.00    --  111.50 125.00 -90.00  118
 57  \w     93.00 118.00   0.50    3.00    --  111.50  77.00  30.00   50
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 59  \w     45.00  75.00   0.50    3.00    --  111.50 -77.00  30.00   60
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 62  \w     60.00 107.00   0.50    3.00    --  111.50-125.00 -90.00   94
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 65  \w     97.00 122.00   0.50    3.00    --  111.50  77.00-180.00   50
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 69  \w     64.00  90.00   0.50    3.00    --  111.50 -86.00 -82.00   52
 70  \w     58.00 106.00   0.50    3.00    --  111.50 -94.00   0.00   96
 71  \w     41.00  96.00   0.50    3.00    --  111.50 -77.00   0.00  110
 72  \w     43.00  68.00   0.50    3.00    --  111.50-125.00  30.00   50
 73  \w     43.00  71.00   0.50    3.00    --  111.50 -77.00-120.00   56
 74  \w     50.00  76.00   0.50    3.00    --  111.50 -94.00 150.00   52
 75  \w     86.00 111.00   0.50    3.00    --  111.50-125.00 -60.00   50
 76  \w    111.00 161.00   0.50    3.00    --  111.50  30.00  60.00  100
 77  \w    141.00 177.00   0.50    3.00    --  111.50 114.00 143.61   72
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100  \w    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00  30.00   52
101  \w    -64.00 -38.00   0.50    1.00    --  -49.84 -57.00 150.00   52
102  \w    -67.00 -31.00   0.50    1.00    --  -49.84 -77.00 -60.00   72
103  \w    -55.00 -30.00   0.50    1.00    --  -49.84 -77.00 120.00   50
104  \w   -103.00 -75.00   0.50    1.00    --  -49.84 -77.00 150.00   56
105  \w   -117.00 -46.00   0.50    1.00    --  -49.84 -19.00  60.00  142
106  \w    -58.00 -30.00   0.50    1.00    --  -49.84 -77.00 -90.00   56
107  \w    -57.00 -31.00   0.50    1.00    --  -49.84 -77.00   0.00   52
108  \w   -100.00 -49.00   0.50    1.00    --  -49.84 -19.00 -90.00  102
109  \w    -69.00 -31.00   0.50    1.00    --  -49.84 -77.00 150.00   76
110  \w    -82.00 -43.00   0.50    1.00    --  -49.84 -41.00  14.57   78
111  \w    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00 -30.00   52
112  \w    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00-180.00   52
113  \w    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00-150.00   52
114  \w    -60.00 -30.00   0.50    1.00    --  -49.84 -77.00  90.00   60
115  \w    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00  60.00   52
116  \w    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00-120.00   52
117  \w    -70.00 -44.00   0.50    1.00    --  -49.84 -37.00  30.00   52
118  \w    -72.00 -44.00   0.50    1.00    --  -49.84 -37.00-120.00   56
119  \w    -94.00 -44.00   0.50    1.00    --  -49.84 -37.00-180.00  100
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131  \w    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00  90.00   52
132  \w    -95.00 -70.00   0.50    3.00    --  -90.00 -77.00 -17.94   50
133  \w   -152.00-126.00   0.50    3.00    --  -90.00 -76.00 162.45   52
134  \w    -95.00 -70.00   0.50    3.00    --  -90.00 -77.00  18.84   50
135  \w    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00-180.00   52
136  \w    -97.00 -71.00   0.50    3.00    --  -90.00 -76.00   6.99   52
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138  \w    -97.00 -71.00   0.50    3.00    --  -90.00 -75.00  21.02   52
139  \w    -98.00 -73.00   0.50    3.00    --  -90.00 -70.00  30.53   50
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141  \w    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00-120.00   52
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156  \w    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00   0.00   52
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160  \w     98.00 124.00   0.50    3.00    --  111.50  61.00-120.00   52
161  \w     93.00 144.00   0.50    3.00    --  111.50  77.00  60.00  102
162  \w    132.00 172.00   0.50    3.00    --  111.50  15.00-180.00   80
163  \w     92.00 149.00   0.50    3.00    --  111.50  77.00 120.00  114
164  \w    138.00 173.00   0.50    3.00    --  111.50  61.00-150.00   70
165  \w     98.00 124.00   0.50    3.00    --  111.50  61.00-150.00   52
166  \w     81.00 106.00   0.50    3.00    --  111.50 -94.00  90.00   50
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175  \w     92.00 118.00   0.50    3.00    --  111.50  77.00 150.00   52
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186  \w    100.00 136.00   0.50    3.00    --  111.50  61.00 150.00   72
187  \w    123.00 149.00   0.50    3.00    --  111.50  77.00 150.00   52
188  \w     92.00 117.00   0.50    3.00    --  111.50  77.00 -60.00   50
189  \w    153.00 178.00   0.50    3.00    --  111.50  61.00  90.00   50
190  \w     98.00 124.00   0.50    3.00    --  111.50  61.00  90.00   52
191  \w    136.00 162.00   0.50    3.00    --  111.50  77.00-150.00   52
192  \w     47.00  73.00   0.50    3.00    --  111.50-125.00 -30.00   52
193  \w     93.00 119.00   0.50    3.00    --  111.50  77.00-150.00   52
194  \w    139.00 171.00   0.50    3.00    --  111.50  45.00-180.00   64
195  \w    128.00 167.00   0.50    3.00    --  111.50  63.00-176.13   78
196  \w    110.00 136.00   0.50    3.00    --  111.50  45.00-180.00   52
197  \w     98.00 124.00   0.50    3.00    --  111.50  61.00 -90.00   52
198  \w     98.00 123.00   0.50    3.00    --  111.50  63.00-176.13   50
199  \w    142.00 176.00   0.50    3.00    --  111.50  61.00  30.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0074150000
_diffrn_orient_matrix_UB_12      -0.0827699000
_diffrn_orient_matrix_UB_13      0.0416471000
_diffrn_orient_matrix_UB_21      0.0288590000
_diffrn_orient_matrix_UB_22      0.0457494000
_diffrn_orient_matrix_UB_23      0.0765920000
_diffrn_orient_matrix_UB_31      -0.1215127000
_diffrn_orient_matrix_UB_32      0.0058547000
_diffrn_orient_matrix_UB_33      -0.0096928000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9912
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            178302
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9912
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         79.97
_diffrn_reflns_theta_min         3.62
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             1339.626
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.1616
_refine_diff_density_min         -0.1742
_refine_diff_density_rms         0.0162
_refine_ls_d_res_high            0.7829
_refine_ls_d_res_low             12.1961
_refine_ls_goodness_of_fit_ref   1.1036
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     928
_refine_ls_number_reflns         8080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1036
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0108P)^2^+0.2141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0349
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -16
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -10
_reflns_number_gt                7726
_reflns_number_total             8080
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc03433j2.cif
_cod_data_source_block           MS185
_cod_depositor_comments
'Adding full bibliography for 1569871--1569873.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1569873
_chemical_oxdiff_formula         'B C44 H57 O'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.659
_oxdiff_exptl_absorpt_empirical_full_min 0.716