Ethyl (<i>Z</i>)-4'-(4-ethoxy-1-hydroxy-3,4-dioxobut-1-en-1-yl)-[1,1'-biphenyl]-3-carboxylate
Ishikawa, Yoshinobu; Ugai, Atsushi; Acta Crystallographica Section E 69 (2013) o1231–; doi:10.1107/S1600536813018503

data_2238389
_publ_section_title
;
 Ethyl
 (<i>Z</i>)-4'-(4-ethoxy-1-hydroxy-3,4-dioxobut-1-en-1-yl)-[1,1'-biphenyl]-3-carboxylate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1231
_journal_paper_doi               10.1107/S1600536813018503
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H20 O6'
_chemical_formula_moiety         'C21 H20 O6'
_chemical_formula_sum            'C21 H20 O6'
_chemical_formula_weight         368.39
_chemical_name_systematic
'Ethyl (<i>Z</i>)-4'-(4-ethoxy-1-hydroxy-3,4-dioxobut-1-en-1-yl)-[1,1'-biphenyl]-3-carboxylate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.03(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   26.572(16)
_cell_length_b                   12.194(5)
_cell_length_c                   11.213(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.34
_cell_measurement_theta_min      15.29
_cell_volume                     3613(3)
_computing_cell_refinement       '<i>WinAFC</i> (Rigaku, 1999)'
_computing_data_collection       '<i>WinAFC</i> (Rigaku, 1999)'
_computing_data_reduction        '<i>WinAFC</i> (Rigaku, 1999)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2008 (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4944
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_standards_decay_%        0.695
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4109
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0448P)^2^+1.6001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                2874
_reflns_number_total             4109
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ld2109.cif
_cod_data_source_block           I
_cod_original_cell_volume        3613(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238389
_cod_database_fobs_code          2238389