'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_7126133
_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         'C22 H31 N7 O'
_chemical_formula_sum            'C22 H31 N7 O'
_chemical_formula_weight         409.54
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-05-05T23:09:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-05-08 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   10.4180(5)
_cell_length_c                   42.5525(16)
_cell_measurement_reflns_used    1042
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.995
_cell_measurement_theta_min      3.184
_cell_volume                     4382.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_12      -0.0074284
_diffrn_orient_matrix_UB_13      0.0093798
_diffrn_orient_matrix_UB_21      0.0411549
_diffrn_orient_matrix_UB_22      -0.0080163
_diffrn_orient_matrix_UB_23      0.0135211
_diffrn_orient_matrix_UB_31      -0.0015678
_diffrn_orient_matrix_UB_32      0.0671773
_diffrn_orient_matrix_UB_33      0.0026411
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_unetI/netI     0.2083
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.569
_diffrn_reflns_theta_min         2.998
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.2818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.39
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_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.2098
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0
_reflns_number_gt                2043
_reflns_number_total             5024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09194g2.cif
_cod_data_source_block           mph159_2
_cod_database_code               7126133
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.997