4-Hydroxy-6-methyl-3-[3-(thiophen-2-yl)acryloyl]-2<i>H</i>-pyran-2-one
Thabti, Salima; Djedouani, Amel; Bendaas, Abderrahmen; Boufas, Sihem; Loui, Rémi; Mandon, Dominique; Acta Crystallographica Section E 69 (2013) o524–o525; doi:10.1107/S1600536813003826

data_2237657
_publ_section_title
;
 4-Hydroxy-6-methyl-3-[3-(thiophen-2-yl)acryloyl]-2<i>H</i>-pyran-2-one
;
_journal_coeditor_code           LD2095
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o524
_journal_page_last               o525
_journal_paper_doi               10.1107/S1600536813003826
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H10 O4 S'
_chemical_formula_moiety         'C13 H10 O4 S'
_chemical_formula_sum            'C13 H10 O4 S'
_chemical_formula_weight         262.27
_chemical_name_systematic
;
4-Hydroxy-6-methyl-3-[3-(thiophen-2-yl)acryloyl]-2<i>H</i>-pyran-2-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.7700(10)
_cell_angle_beta                 87.779(3)
_cell_angle_gamma                80.678(4)
_cell_formula_units_Z            4
_cell_length_a                   8.0737(4)
_cell_length_b                   9.9428(5)
_cell_length_c                   15.0887(8)
_cell_measurement_reflns_used    102968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1193.70(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 2012) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
'WinGX (Farrugia, 2012) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25106
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+0.7470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                5295
_reflns_number_total             6954
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2095.cif
_cod_data_source_block           I
_cod_database_code               2237657
_cod_database_fobs_code          2237657