<i>N</i>'-[1-(2,4-Dioxo-3,4-dihydro-2<i>H</i>-1-benzopyran-3-ylidene)ethyl]thiophene-2-carbohydrazide
Helliwell, Madeleine; Nasiopoulou, Despina A.; Harris, Philip A.; Kotali, Antigoni; Joule, John A.; Acta Crystallographica Section E 67 (2011) o1014–; doi:10.1107/S1600536811010907

data_2229826
_publ_section_title
;
 <i>N</i>'-[1-(2,4-Dioxo-3,4-dihydro-2<i>H</i>-1-benzopyran-3-ylidene)ethyl]thiophene-2-carbohydrazide
;
_journal_coeditor_code           RZ2570
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1014
_journal_paper_doi               10.1107/S1600536811010907
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H12 N2 O4 S'
_chemical_formula_moiety         'C16 H12 N2 O4 S'
_chemical_formula_sum            'C16 H12 N2 O4 S'
_chemical_formula_weight         328.34
_chemical_melting_point_gt       501
_chemical_melting_point_lt       501.5
_chemical_name_systematic
;
<i>N</i>'-[1-(2,4-Dioxo-3,4-dihydro-2<i>H</i>-1-benzopyran-3-
ylidene)ethyl]thiophene-2-carbohydrazide
;
_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
_cell_angle_alpha                107.106(5)
_cell_angle_beta                 100.376(4)
_cell_angle_gamma                97.553(4)
_cell_formula_units_Z            2
_cell_length_a                   4.8631(11)
_cell_length_b                   11.833(3)
_cell_length_c                   13.296(3)
_cell_measurement_reflns_used    557
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      3.30
_cell_volume                     705.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker,  2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1401
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3526
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                1403
_reflns_number_total             2441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz2570.cif
_cod_data_source_block           I
_cod_database_code               2229826
_cod_database_fobs_code          2229826