'Atypical Ugi' tetrazoles.
Abdelraheem, Eman M. M.; Goodwin, Imogen; Shaabani, Shabnam; de Haan, Michel P.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander; Chemical communications (Cambridge, England) 56 (2020) 1799–1802; doi:10.1039/c9cc09194g

data_7126135
_publ_section_title
;
 'Atypical Ugi' tetrazoles.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1799
_journal_page_last               1802
_journal_paper_doi               10.1039/c9cc09194g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C33 H33 Cl N6 O'
_chemical_formula_sum            'C33 H33 Cl N6 O'
_chemical_formula_weight         565.1
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-10-24T17:46:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
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2018-05-09 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                72.725(3)
_cell_angle_beta                 84.894(3)
_cell_angle_gamma                83.984(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1544(3)
_cell_length_b                   10.8644(4)
_cell_length_c                   15.5035(5)
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_cell_measurement_temperature    130.00(10)
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_cell_volume                     1461.55(9)
_computing_cell_refinement
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         CrysAlisPro, Agilent Technologies,
         Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
         (compiled Jul 11 2012,15:38:31)
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_computing_data_collection
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         CrysAlisPro, Agilent Technologies,
         Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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_computing_data_reduction
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         CrysAlisPro, Agilent Technologies,
         Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
         (compiled Jul 11 2012,15:38:31)
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9833
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_number            20432
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         28.5060
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_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                5312
_reflns_number_total             6744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc09194g2.cif
_cod_data_source_block           ig15_f31_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc ' was changed to
'calc' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7126135
_cell_oxdiff_length_a            9.1544(3)
_cell_oxdiff_length_b            10.8644(4)
_cell_oxdiff_length_c            15.5035(5)
_cell_oxdiff_angle_alpha         72.725(3)
_cell_oxdiff_angle_beta          84.894(3)
_cell_oxdiff_angle_gamma         83.984(3)
_cell_oxdiff_volume              1461.55(9)
_cell_oxdiff_measurement_reflns_used 8564