Synthesis and crystal structure of 2,2,2-trichloroethyl N-{4-[6-(1-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]benzyl}carbamate
Voss, J.; Stammler, H.G.; Sewald, N.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025000441

data_2023362
_publ_section_title
;
 Synthesis and crystal structure of 2,2,2-trichloroethyl
 N-{4-[6-(1-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]benzyl}carbamate
;
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025000441
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C14 H14 Cl3 N5 O3'
_chemical_formula_moiety         'C14 H14 Cl3 N5 O3'
_chemical_formula_sum            'C14 H14 Cl3 N5 O3'
_chemical_formula_weight         406.65
_chemical_name_systematic
;2,2,2-Trichloroethyl
<i>N</i>-{4-[6-(1-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]benzyl}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   mixed
_atom_sites_solution_primary     dual
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;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
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_cell_length_b                   9.79735(16)
_cell_length_c                   30.9679(7)
_cell_measurement_reflns_used    17243
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2590
_cell_measurement_theta_min      4.2710
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_computing_cell_refinement
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
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CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
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Olex2 1.5-alpha (Dolomanov et al., 2009)
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Olex2 1.5-alpha (Dolomanov et al., 2009)
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SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.362
_diffrn_reflns_theta_min         4.305
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.000
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;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.905
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7450
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1045P)^2^+9.5963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                7177
_reflns_number_total             7450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2079.cif
_cod_data_source_block           I
_cod_original_cell_volume        1705.22(5)
_cod_database_code               2023362
_shelx_estimated_absorpt_t_min   0.383
_shelx_estimated_absorpt_t_max   0.946
_shelx_hkl_checksum              35321
_shelx_res_checksum              91164