Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-<i>Z</i>' packing polymorphism and cocrystallization with calix[4]tube
Alvarenga, Meiry E.; Valdo, Ana Karoline S. M.; Ribeiro, Leandro; Do Nascimento Neto, José Antonio; De Araujo, Debora P.; Da Silva, Cleiton Moreira; De Fátima, Ângelo; Martins, Felipe T.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619005886

data_2021627
_publ_section_title
;
 Exploring the structural landscape of
 2-(thiophen-2-yl)-1,3-benzothiazole: high-<i>Z</i>' packing polymorphism
 and cocrystallization with calix[4]tube
;
_journal_coeditor_code           QS3080
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619005886
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C11 H7 N1 S2'
_chemical_formula_moiety         'C11 H7 N1 S2'
_chemical_formula_sum            'C11 H7 N S2'
_chemical_formula_weight         217.30
_chemical_name_systematic
;
2-(Thiophen-2-yl)-1,3-benzothiazole
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.244(2)
_cell_angle_beta                 80.719(2)
_cell_angle_gamma                68.535(2)
_cell_formula_units_Z            16
_cell_length_a                   13.1146(6)
_cell_length_b                   14.8676(7)
_cell_length_c                   22.4297(10)
_cell_measurement_reflns_used    9135
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.90
_cell_measurement_theta_min      3.19
_cell_volume                     4016.5(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012), Mercury (Macrae <i>et al.</i>, 2008)
and
<i>Chimera<</i> (Pettersen <i>et al.</i>, 2004)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
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_diffrn_measurement_method       CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47968
_diffrn_reflns_theta_full        66.717
_diffrn_reflns_theta_max         66.717
_diffrn_reflns_theta_min         1.996
_exptl_absorpt_coefficient_mu    4.424
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13974
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_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0615
_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^)+(0.1203P)^2^+0.8318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                9644
_reflns_number_total             13974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3080sup1.cif
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_cod_original_formula_sum        'C11 H7 N1 S2'
_cod_database_code               2021627
_shelx_hkl_checksum              63769
_shelx_res_checksum              9001
_cod_database_fobs_code 2021627