4-Ethoxycarbonyl-3-furoic acid
Parkin, Andrew; Adam, Martin; Harte, Suzanne M.; Kennedy, Jennifer L.; Wilson, Chick C.; Acta Crystallographica Section E 62 (2006) o987–o989; doi:10.1107/S1600536806004429

data_2208349
_publ_section_title
;
 4-Ethoxycarbonyl-3-furoic acid
;
_journal_coeditor_code           HG6304
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o987
_journal_page_last               o989
_journal_paper_doi               10.1107/S1600536806004429
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H8 O5'
_chemical_formula_moiety         'C8 H8 O5'
_chemical_formula_sum            'C8 H8 O5'
_chemical_formula_weight         184.15
_chemical_name_systematic
;
4-ethoxycarbonyl-3-furoic acid
;
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                111.236(4)
_cell_angle_beta                 93.207(5)
_cell_angle_gamma                109.601(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0424(11)
_cell_length_b                   7.4653(12)
_cell_length_c                   9.0724(14)
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    100
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     410.18(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics
;
MERCURY (Bruno <i>et al.</i>,  2002), ORTEP-3 for Windows (Farrugia,
1997) and
WinGX (Farrugia, 1999)
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Br\"uker APEX2 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5968
_diffrn_reflns_theta_full        25.169
_diffrn_reflns_theta_max         30.694
_diffrn_reflns_theta_min         2.459
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9282
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000192
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F^2^) + 0.05]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0978
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                1763
_reflns_number_total             2461
_reflns_threshold_expression     I>2\s(I)
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_cod_original_sg_symbol_H-M      'P -1 '
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