Green synthesis and crystal structure of 3-(benzo-thia-zol-2-yl)thio-phene.
Nguyen Ngoc, Linh; Vu Quoc, Trung; Duong Quoc, Hoan; Vu Quoc, Manh; Truong Minh, Luong; Thang Pham, Chien; Van Meervelt, Luc; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1647–1651; doi:10.1107/S2056989017014530

data_2311472
_publ_section_title
;
 Green synthesis and crystal structure of
 3-(benzo-thia-zol-2-yl)thio-phene.
;
_journal_coeditor_code           TX2001
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1647
_journal_page_last               1651
_journal_paper_doi               10.1107/S2056989017014530
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C11 H7 N S2'
_chemical_formula_moiety         'C11 H7 N S2'
_chemical_formula_sum            'C11 H7 N S2'
_chemical_formula_weight         217.30
_chemical_name_systematic
;
3-(Benzothiazol-2-yl)thiophene
;
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.193(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1368(4)
_cell_length_b                   13.9799(9)
_cell_length_c                   11.4609(7)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.56
_cell_measurement_theta_min      2.91
_cell_volume                     967.73(11)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19256
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.914
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.355
_exptl_crystal_size_min          0.307
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+2.8579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                2255
_reflns_number_total             2385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2001sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311472