Crystal structure of 3-[2-(thiophen-3-yl)ethynyl]-2H-chromen-2-one
Caracelli, Ignez; Maganhi, Stella H.; Stefani, Hélio A.; Gueogjian, Karina; Tiekink, Edward R. T.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) o154–; doi:10.1107/S2056989015002157

data_2019850
_publ_section_title
;
 Crystal structure of 3-[2-(thiophen-3-yl)ethynyl]-2H-chromen-2-one
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              o154
_journal_paper_doi               10.1107/S2056989015002157
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H8 O2 S'
_chemical_formula_moiety         'C15 H8 O2 S'
_chemical_formula_sum            'C15 H8 O2 S'
_chemical_formula_weight         252.27
_chemical_name_common            3-[2-(thiophen-3-yl)ethynyl]-2H-chromen-2-one
_chemical_name_systematic
;
3-[2-(Thiophen-3-yl)ethynyl]-2<i>H</i>-chromen-2-one
;
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 115.547(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7726(6)
_cell_length_b                   9.7572(3)
_cell_length_c                   12.2084(5)
_cell_measurement_reflns_used    2362
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.014
_cell_measurement_theta_min      4.010
_cell_volume                     1157.77(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
<i>MarvinSketch</i> (ChemAxon, 2010) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Agilent CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4511
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.206
_diffrn_reflns_theta_min         4.549
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.566
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0504
_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^)+(0.1031P)^2^+0.5663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                2108
_reflns_number_total             2373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5073sup1.cif
_cod_data_source_block           I
_cod_database_code               2019850
_cod_database_fobs_code          2019850
_shelx_estimated_absorpt_t_min   0.586
_shelx_estimated_absorpt_t_max   0.890
_shelx_hkl_checksum              71202
_shelx_res_checksum              95773
_shelxl_version_number           2014/6