Conformational Behaviour, Photochemistry and Flash Vacuum Pyrolysis of a 2-(1H-Tetrazol-1-yl)thiophene
Soares, Maria I.L.; Manaia Nunes, Cláudio; Gomes, Clara S. B.; Pinho e Melo, Teresa M. V. D.; Fausto, Rui; New Journal of Chemistry  (2017) –; doi:10.1039/C7NJ02775C

data_7056753
_publ_section_title
;
 Conformational Behaviour, Photochemistry and Flash Vacuum Pyrolysis of a
 2-(1H-Tetrazol-1-yl)thiophene
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/C7NJ02775C
_journal_year                    2017
_chemical_formula_moiety         'C7 H6 N4 O2 S'
_chemical_formula_sum            'C7 H6 N4 O2 S'
_chemical_formula_weight         210.22
_chemical_name_systematic
'Methyl 2-(1H-tetrazol-1-yl)thiophene-3-carboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-13 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.936(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9245(5)
_cell_length_b                   18.054(2)
_cell_length_c                   12.6455(15)
_cell_measurement_reflns_used    2657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.78
_cell_volume                     885.10(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR2014
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5591
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.784
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0600P)^2^+0.0548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1569
_reflns_number_total             1710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02775c2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        885.09(19)
_cod_database_code               7056753
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              77961