<i>N</i>-[2-(6-Methyl-4-oxo-4<i>H</i>-chromen-3-yl)-4-oxothiazolidin-3-yl]furan-2-carboxamide <i>N</i>,<i>N</i>-dimethylformamide solvate
Zhao, Pei-Liang; Zhou, Zhong-Zhen; Acta Crystallographica Section E 65 (2009) o2030–o2031; doi:10.1107/S1600536809029572

data_2222774
_publ_section_title
;<i>N</i>-[2-(6-Methyl-4-oxo-4<i>H</i>-chromen-3-yl)-4-oxothiazolidin-3-yl]furan-2-carboxamide
 <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_coeditor_code           JJ2002
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2030
_journal_page_last               o2031
_journal_paper_doi               10.1107/S1600536809029572
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H14 N2 O5 S, C3 H7 N O'
_chemical_formula_moiety         'C18 H14 N2 O5 S, C3 H7 N O'
_chemical_formula_sum            'C21 H21 N3 O6 S'
_chemical_formula_weight         443.48
_chemical_name_systematic
;
<i>N</i>-[2-(6-Methyl-4-oxo-4<i>H</i>-chromen-3-yl)-4-oxothiazolidin-
3-yl]furan-2-carboxamide <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_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           SHELXL-97
_cell_angle_alpha                87.1380(10)
_cell_angle_beta                 70.503(2)
_cell_angle_gamma                78.419(2)
_cell_formula_units_Z            2
_cell_length_a                   8.41410(10)
_cell_length_b                   11.5676(14)
_cell_length_c                   11.8382(14)
_cell_measurement_reflns_used    2421
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.54
_cell_volume                     1063.86(18)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7900
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.9337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                3163
_reflns_number_total             4568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2222774
_cod_database_fobs_code          2222774