4-[4-Ethoxycarbonyl-5-(3,4-methylenedioxyphenyl)-3-oxocyclohex-1-en-1-yl]-3-phenylsydnone
Fun, Hoong-Kun; Loh, Wan-Sin; Nithinchandra; Kalluraya, Balakrishna; Nayak, Suresh P.; Acta Crystallographica Section E 66 (2010) o2367–o2368; doi:10.1107/S1600536810033106

data_2227318
_publ_section_title
;
 4-[4-Ethoxycarbonyl-5-(3,4-methylenedioxyphenyl)-3-oxocyclohex-1-en-1-yl]-3-phenylsydnone
;
_journal_coeditor_code           CI5156
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2367
_journal_page_last               o2368
_journal_paper_doi               10.1107/S1600536810033106
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H20 N2 O7'
_chemical_formula_moiety         'C24 H20 N2 O7'
_chemical_formula_sum            'C24 H20 N2 O7'
_chemical_formula_weight         448.42
_chemical_name_common
;
4-[4-Ethoxycarbonyl-5-(3,4-methylenedioxyphenyl)-
3-oxocyclohex-1-en-1-yl]-3-phenylsydnone
;
_chemical_name_systematic
;
4-[4-Ethoxycarbonyl-5-(3,4-methylenedioxyphenyl)-
3-oxocyclohex-1-en-1-yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate
;
_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                66.8600(10)
_cell_angle_beta                 86.5450(10)
_cell_angle_gamma                71.1150(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8026(2)
_cell_length_b                   11.5133(2)
_cell_length_c                   11.6981(2)
_cell_measurement_reflns_used    5688
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.17
_cell_volume                     1028.44(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18550
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_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^)+(0.0499P)^2^+0.6557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                3710
_reflns_number_total             4703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5156.cif
_cod_data_source_block           I
_cod_database_code               2227318
_cod_database_fobs_code          2227318