4-Acetyl-3-[2-(ethoxycarbonyl)phenyl]sydnone
Grossie, David; Harrison, Leanna; Turnbull, Kenneth; Acta Crystallographica Section E 69 (2013) o1662–; doi:10.1107/S1600536813027207

data_2238723
_publ_section_title
;
 4-Acetyl-3-[2-(ethoxycarbonyl)phenyl]sydnone
;
_journal_coeditor_code           GG2123
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1662
_journal_paper_doi               10.1107/S1600536813027207
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H12 N2 O5'
_chemical_formula_moiety         'C13 H12 N2 O5'
_chemical_formula_sum            'C13 H12 N2 O5'
_chemical_formula_weight         276.25
_chemical_name_common
;
4-Acetyl-3-[2-(ethoxycarbonyl)phenyl]sydnone
;
_chemical_name_systematic
;
4-Acetyl-3-[2-(ethoxycarbonyl)phenyl]-1,2,3-oxadiazol-3-ylium-5-olate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 112.582(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.353(3)
_cell_length_b                   8.093(2)
_cell_length_c                   14.607(4)
_cell_measurement_reflns_used    2783
_cell_measurement_temperature    173
_cell_measurement_theta_max      60
_cell_measurement_theta_min      6
_cell_volume                     1239.2(6)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13826
_diffrn_reflns_theta_full        29.630
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_min         1.950
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9597
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.0001892
_refine_ls_shift/su_mean         0.0000248
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.68P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1213
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2783
_reflns_number_total             3718
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2123.cif
_cod_data_source_block           I
_cod_original_cell_volume        1239.1(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238723