Catalyst-free synthesis of substituted pyridin-2-yl, quinolin-2-yl, and isoquinolin-1-yl carbamates from the corresponding hetaryl ureas and alcohols.
Kasatkina, Svetlana O.; Geyl, Kirill K.; Baykov, Sergey V.; Boyarskaya, Irina A.; Boyarskiy, Vadim P.; Organic & biomolecular chemistry 19 (2021) 6059–6065; doi:10.1039/d1ob00783a

data_7158123
_publ_section_title
;
 Catalyst-free synthesis of substituted pyridin-2-yl, quinolin-2-yl, and
 isoquinolin-1-yl carbamates from the corresponding hetaryl ureas and
 alcohols.
;
_journal_issue                   27
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6059
_journal_page_last               6065
_journal_paper_doi               10.1039/d1ob00783a
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C13 H14 N2 O3'
_chemical_formula_sum            'C13 H14 N2 O3'
_chemical_formula_weight         246.26
_chemical_melting_point          429
_chemical_name_systematic        'Ethyl (4--methoxyquinolin--2--yl)carbamate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                87.653(2)
_cell_angle_beta                 74.488(2)
_cell_angle_gamma                87.068(2)
_cell_formula_units_Z            4
_cell_length_a                   7.9429(2)
_cell_length_b                   12.4375(2)
_cell_length_c                   12.8747(3)
_cell_measurement_reflns_used    16854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.3370
_cell_measurement_theta_min      3.5430
_cell_volume                     1223.46(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_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   -104.00 -78.00   0.50    0.20    --  -38.95-158.00   8.00   52
  2  \w    -32.00  -6.00   0.50    0.20    --  -38.95 118.00-111.00   52
  3  \w    -80.00 -48.00   0.50    0.20    --  -38.95 118.00-111.00   64
  4  \w     59.00  85.00   0.50    0.20    --   38.95-118.00 162.00   52
  5  \w     70.00  98.00   0.50    0.20    --   38.95-158.00   8.00   56
  6  \w     62.00 102.00   0.50    0.20    --   38.95 158.00  42.00   80
  7  \w    104.00 129.00   0.50    0.28    --  100.00 118.00-111.00   50
  8  \w     83.00 133.00   0.50    0.28    --  100.00-158.00   8.00  100
  9  \w     41.00 106.00   0.50    0.28    --  100.00-118.00 162.00  130
 10  \w     87.00 112.00   0.50    0.28    --  100.00 158.00  42.00   50
 11  \w    -68.00 -19.00   0.50    0.20    --  -38.95 -21.00-120.00   98
 12  \w    -66.00 -24.00   0.50    0.20    --  -38.95 -54.00 150.00   84
 13  \w   -103.00 -69.00   0.50    0.20    --  -38.95 -54.00 150.00   68
 14  \w    -88.00 -62.00   0.50    0.20    --  -38.95 158.00  42.00   52
 15  \w    -14.00  17.00   0.50    0.20    --  -38.95  54.00  60.00   62
 16  \w    -59.00 -20.00   0.50    0.20    --  -38.95  54.00  60.00   78
 17  \w   -107.00 -81.00   0.50    0.20    --  -38.95 -21.00-120.00   52
 18  \w     29.00  55.00   0.50    0.20    --   38.95  43.00-150.00   52
 19  \w     70.00 102.00   0.50    0.20    --   38.95  43.00-150.00   64
 20  \w    -26.00   2.00   0.50    0.20    --   38.95 -43.00-180.00   56
 21  \w     27.00  52.00   0.50    0.20    --   38.95 -65.00  60.00   50
 22  \w     27.00  52.00   0.50    0.20    --   38.95  32.00-180.00   50
 23  \w     28.00 104.00   0.50    0.20    --   38.95  21.00 -60.00  152
 24  \w     18.00  89.00   0.50    0.20    --   38.95-138.00  90.00  142
 25  \w      7.00  53.00   0.50    0.20    --   38.95 -43.00-180.00   92
 26  \w     23.00  98.00   0.50    0.20    --   38.95  43.00  30.00  150
 27  \w     37.00  62.00   0.50    0.20    --   38.95-138.00 -60.00   50
 28  \w     77.00 102.00   0.50    0.20    --   38.95  32.00-180.00   50
 29  \w     20.00  97.00   0.50    0.20    --   38.95  54.00 120.00  154
 30  \w    -26.00  11.00   0.50    0.20    --   38.95 -65.00  60.00   74
 31  \w     31.00  57.00   0.50    0.28    --  100.00 -93.00 -90.00   52
 32  \w     30.00 129.00   0.50    0.28    --  100.00 -86.00 150.00  198
 33  \w    125.00 151.00   0.50    0.28    --  100.00 133.00-150.00   52
 34  \w     39.00  68.00   0.50    0.28    --  100.00-133.00  90.00   58
 35  \w    120.00 146.00   0.50    0.28    --  100.00  77.00  90.00   52
 36  \w     37.00 114.00   0.50    0.28    --  100.00 -30.00 -90.00  154
 37  \w     35.00  61.00   0.50    0.28    --  100.00 -61.00   0.00   52
 38  \w     86.00 127.00   0.50    0.28    --  100.00  37.00 -90.00   82
 39  \w     79.00 108.00   0.50    0.28    --  100.00-111.00  30.00   58
 40  \w     81.00 112.00   0.50    0.28    --  100.00  53.00-150.00   62
 41  \w     91.00 116.00   0.50    0.28    --  100.00  77.00  90.00   50
 42  \w     51.00 108.00   0.50    0.28    --  100.00-111.00 -30.00  114
 43  \w     74.00 112.00   0.50    0.28    --  100.00 -22.00 120.00   76
 44  \w     90.00 118.00   0.50    0.28    --  100.00 133.00-150.00   56
 45  \w    119.00 151.00   0.50    0.28    --  100.00  15.00  30.00   64
 46  \w     81.00 114.00   0.50    0.28    --  100.00  22.00  90.00   66
 47  \w     71.00 122.00   0.50    0.28    --  100.00 -61.00-180.00  102
 48  \w     28.00  64.00   0.50    0.28    --  100.00 -22.00 120.00   72
 49  \w     72.00 125.00   0.50    0.28    --  100.00 -77.00   0.00  106
 50  \w    124.00 156.00   0.50    0.28    --  100.00  30.00 120.00   64
 51  \w     86.00 115.00   0.50    0.28    --  100.00  30.00 120.00   58
 52  \w     44.00 109.00   0.50    0.28    --  100.00-133.00 120.00  130
 53  \w     27.00  95.00   0.50    0.28    --  100.00 -93.00 -30.00  136
 54  \w     56.00 115.00   0.50    0.28    --  100.00 -53.00 120.00  118
 55  \w     79.00 157.00   0.50    0.28    --  100.00  69.00 -90.00  156
 56  \w    131.00 156.00   0.50    0.28    --  100.00  22.00  90.00   50
 57  \w     52.00  77.00   0.50    0.28    --  100.00-111.00-120.00   50
 58  \w    106.00 133.00   0.50    0.28    --  100.00 111.00 150.00   54
 59  \w    125.00 152.00   0.50    0.28    --  100.00  22.00-180.00   54
 60  \w     92.00 132.00   0.50    0.28    --  100.00  93.00  30.00   80
 61  \w     41.00 115.00   0.50    0.28    --  100.00-133.00 150.00  148
 62  \w     35.00  62.00   0.50    0.28    --  100.00 -93.00-180.00   54
 63  \w     77.00 102.00   0.50    0.28    --  100.00 -93.00-180.00   50
 64  \w     88.00 116.00   0.50    0.28    --  100.00  22.00-180.00   56
 65  \w     69.00  94.00   0.50    0.28    --  100.00 -61.00  60.00   50
 66  \w     91.00 117.00   0.50    0.28    --  100.00 -61.00   0.00   52
 67  \w     97.00 123.00   0.50    0.28    --  100.00 178.00  90.00   52
 68  \w     58.00  84.00   0.50    0.28    --  100.00-111.00-180.00   52
 69  \w    117.00 142.00   0.50    0.28    --  100.00  53.00-150.00   50
 70  \w     64.00 118.00   0.50    0.28    --  100.00-133.00 -30.00  108
 71  \w     73.00 108.00   0.50    0.28    --  100.00 -22.00-120.00   70
 72  \w     42.00  68.00   0.50    0.28    --  100.00 178.00  90.00   52
 73  \w    104.00 154.00   0.50    0.28    --  100.00  77.00 -60.00  100
 74  \w     49.00 122.00   0.50    0.28    --  100.00 -61.00 -60.00  146
 75  \w     78.00 103.00   0.50    0.28    --  100.00  15.00  30.00   50
 76  \w      4.00  29.00   0.50    0.20    --   38.95-118.00 162.00   50
 77  \w    -30.00  -5.00   0.50    0.20    --   12.00 111.00 -28.76   50
 78  \w    -23.00   2.00   0.50    0.20    --   20.00 113.00 138.68   50
 79  \w    -17.00   9.00   0.50    0.20    --   20.00 106.00-148.08   52
 80  \w    -43.00 -18.00   0.50    0.20    --   24.00 150.00   0.48   50
 81  \w      2.00  27.00   0.50    0.20    --   32.00  86.00  56.06   50
 82  \w      1.00  26.00   0.50    0.20    --   32.00  88.00-137.10   50
 83  \w      1.00  26.00   0.50    0.20    --   32.00  88.00 -53.68   50
 84  \w      1.00  26.00   0.50    0.20    --   32.00  88.00-179.55   50
 85  \w      8.00  34.00   0.50    0.20    --   36.00  82.00  12.54   52
 86  \w      7.00  32.00   0.50    0.20    --   36.00  83.00 -59.68   50
 87  \w     12.00  37.00   0.50    0.20    --   38.95  79.00-136.83   50
 88  \w     -8.00  36.00   0.50    0.20    --   38.95 -43.00 150.00   88
 89  \w     12.00  38.00   0.50    0.20    --   40.00  82.00 168.69   52
 90  \w     16.00  41.00   0.50    0.20    --   44.00  81.00  89.24   50
 91  \w     16.00  41.00   0.50    0.20    --   44.00  81.00 132.42   50
 92  \w     16.00  41.00   0.50    0.20    --   44.00  82.00 -34.40   50
 93  \w     16.00  41.00   0.50    0.20    --   44.00  82.00-105.31   50
 94  \w     16.00  41.00   0.50    0.20    --   44.00  81.00  99.75   50
 95  \w     16.00  41.00   0.50    0.20    --   44.00  80.00 -89.81   50
 96  \w     16.00  41.00   0.50    0.20    --   44.00  81.00  56.58   50
 97  \w     23.00  55.00   0.50    0.20    --   48.00  73.00 146.75   64
 98  \w     91.00 117.00   0.50    0.20    --   52.00  73.00   3.43   52
 99  \w     28.00  54.00   0.50    0.20    --   52.00  73.00   3.43   52
100  \w     28.00  54.00   0.50    0.20    --   52.00  70.00-139.72   52
101  \w     34.00  60.00   0.50    0.20    --   56.00  67.00-103.86   52
102  \w     31.00  57.00   0.50    0.20    --   56.00  74.00  45.25   52
103  \w     36.00  62.00   0.50    0.20    --   60.00  68.00 -32.06   52
104  \w     36.00  70.00   0.50    0.20    --   60.00  71.00 -95.38   68
105  \w     34.00  60.00   0.50    0.20    --   60.00  74.00 -64.02   52
106  \w     86.00 112.00   0.50    0.20    --   60.00  71.00 -95.38   52
107  \w     86.00 124.00   0.50    0.20    --   60.00  74.00 -64.02   76
108  \w     41.00  69.00   0.50    0.20    --   64.00  66.00  77.89   56
109  \w     99.00 125.00   0.50    0.20    --   64.00  66.00  77.89   52
110  \w     45.00  96.00   0.50    0.20    --   64.00  58.00  46.28  102
111  \w     98.00 129.00   0.50    0.20    --   68.00  72.00 115.92   62
112  \w     43.00  87.00   0.50    0.20    --   68.00  72.00 115.92   88
113  \w     50.00  75.00   0.50    0.28    --   72.00  61.00  12.63   50
114  \w     55.00  81.00   0.50    0.28    --   76.00  69.00-131.13   52
115  \w     52.00  78.00   0.50    0.28    --   76.00  70.00-166.06   52
116  \w    106.00 132.00   0.50    0.28    --   76.00  69.00-131.13   52
117  \w    115.00 142.00   0.50    0.28    --   76.00  68.00 -55.41   54
118  \w     55.00  80.00   0.50    0.28    --   76.00  58.00 158.99   50
119  \w     53.00  78.00   0.50    0.28    --   76.00  70.00 -32.93   50
120  \w     52.00  78.00   0.50    0.28    --   76.00  68.00 -55.41   52
121  \w     92.00 118.00   0.50    0.28    --   76.00  58.00 158.99   52
122  \w     55.00  86.00   0.50    0.28    --   80.00  72.00  96.37   62
123  \w     54.00  80.00   0.50    0.28    --   80.00  74.00-158.97   52
124  \w     90.00 115.00   0.50    0.28    --   84.00  73.00 155.12   50
125  \w     59.00 103.00   0.50    0.28    --   84.00  71.00  58.54   88
126  \w     59.00  85.00   0.50    0.28    --   84.00  73.00 155.12   52
127  \w     82.00 108.00   0.50    0.28    --  100.00  53.00-180.00   52
128  \w     76.00 106.00   0.50    0.28    --  100.00  69.00  30.00   60
129  \w    105.00 131.00   0.50    0.28    --  100.00  69.00  90.00   52
130  \w     76.00 139.00   0.50    0.28    --  100.00  69.00 -30.00  126
131  \w     76.00 102.00   0.50    0.28    --  100.00  69.00  90.00   52
132  \w    131.00 157.00   0.50    0.28    --  100.00  69.00 120.00   52
133  \w     76.00 102.00   0.50    0.28    --  100.00  69.00 120.00   52
134  \w    124.00 150.00   0.50    0.28    --  100.00  69.00-180.00   52
135  \w     76.00 101.00   0.50    0.28    --  100.00  69.00-180.00   50
136  \w     77.00 103.00   0.50    0.28    --  100.00  67.00 105.13   52
137  \w    132.00 157.00   0.50    0.28    --  100.00  67.00 105.13   50
138  \w    125.00 150.00   0.50    0.28    --  100.00  69.00-102.16   50
139  \w     76.00 101.00   0.50    0.28    --  100.00  69.00-102.16   50
140  \w     85.00 140.00   0.50    0.28    --  100.00 111.00 -90.00  110
141  \w     76.00 106.00   0.50    0.28    --  100.00 -37.00   0.00   60
142  \w     33.00  63.00   0.50    0.28    --  100.00 -37.00   0.00   60
143  \w    109.00 135.00   0.50    0.28    --  100.00  93.00 120.00   52
144  \w    121.00 156.00   0.50    0.28    --  100.00  73.00-142.20   70
145  \w     36.00  66.00   0.50    0.28    --  100.00-133.00-120.00   60
146  \w     83.00 108.00   0.50    0.28    --  100.00  77.00 120.00   50
147  \w    125.00 155.00   0.50    0.28    --  100.00  61.00  30.00   60
148  \w    109.00 135.00   0.50    0.28    --  100.00 111.00-180.00   52
149  \w    108.00 134.00   0.50    0.28    --  100.00  61.00-120.00   52
150  \w     78.00 103.00   0.50    0.28    --  100.00  61.00  30.00   50
151  \w     75.00 100.00   0.50    0.28    --  100.00  73.00-142.20   50
152  \w     78.00 104.00   0.50    0.28    --  100.00  61.00-120.00   52
153  \w     80.00 115.00   0.50    0.28    --  100.00  53.00  30.00   70
154  \w     83.00 118.00   0.50    0.28    --  100.00  77.00 -90.00   70
155  \w     28.00  66.00   0.50    0.28    --  100.00 -22.00-150.00   76
156  \w     76.00 101.00   0.50    0.28    --  100.00  69.00-120.00   50
157  \w     78.00 115.00   0.50    0.28    --  100.00 -37.00 150.00   74
158  \w    106.00 151.00   0.50    0.28    --  100.00  93.00  90.00   90
159  \w    120.00 146.00   0.50    0.28    --  100.00  69.00-150.00   52
160  \w     44.00  70.00   0.50    0.28    --  100.00 -37.00 150.00   52
161  \w    132.00 157.00   0.50    0.28    --  100.00  61.00   0.00   50
162  \w     76.00 115.00   0.50    0.28    --  100.00  69.00-150.00   78
163  \w     76.00 127.00   0.50    0.28    --  100.00  69.00  60.00  102
164  \w    124.00 150.00   0.50    0.28    --  100.00  69.00 150.00   52
165  \w     77.00 114.00   0.50    0.28    --  100.00  69.00 150.00   74
166  \w     77.00 122.00   0.50    0.28    --  100.00  69.00   0.00   90
167  \w     76.00 103.00   0.50    0.28    --  100.00  69.00 -60.00   54
168  \w    123.00 149.00   0.50    0.28    --  100.00  53.00-180.00   52
169  \w     78.00 109.00   0.50    0.28    --  100.00  61.00   0.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0652973000
_diffrn_orient_matrix_UB_12      -0.1107261000
_diffrn_orient_matrix_UB_13      -0.0480486000
_diffrn_orient_matrix_UB_21      -0.0598811000
_diffrn_orient_matrix_UB_22      -0.0535068000
_diffrn_orient_matrix_UB_23      0.1131411000
_diffrn_orient_matrix_UB_31      -0.1809361000
_diffrn_orient_matrix_UB_32      -0.0164834000
_diffrn_orient_matrix_UB_33      -0.0180006000
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24817
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.829
_diffrn_reflns_theta_min         3.560
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
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    1.337
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-dichloroethane'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4265
_reflns_number_total             4672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob00783a2.cif
_cod_data_source_block           16831_ucm-32
_cod_depositor_comments
'Adding full bibliography for 7158119--7158123.cif.'
_cod_database_code               7158123
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C13 H14 N2 O3 '
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.890
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C11(H11C,H11D)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N2A(H2A), C3(H3), C3A(H3A), C9A(H9A), C6A(H6A), C9(H9), C8(H8),
 C7A(H7A), C6(H6), C8A(H8A), C7(H7)
2.c Idealised Me refined as rotating group:
 C13A(H13A,H13B,H13C), C13(H13D,H13E,H13F), C12A(H12A,H12B,H12C), C12(H12D,
 H12E,H12F)
;
_shelx_res_checksum              80645
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.720