6-[(4'-Ethoxycarbonyl-[1,1'-biphenyl]-4-yl)oxy]hexanoic acid
López-Velázquez, Delia; Mendoza, Angel; Acta Crystallographica Section E 69 (2013) o1588–; doi:10.1107/S1600536813025877

data_2238641
_publ_section_title
;
 6-[(4'-Ethoxycarbonyl-[1,1'-biphenyl]-4-yl)oxy]hexanoic acid
;
_journal_coeditor_code           IS5302
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1588
_journal_paper_doi               10.1107/S1600536813025877
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H24 O5'
_chemical_formula_moiety         'C21 H24 O5'
_chemical_formula_sum            'C21 H24 O5'
_chemical_formula_weight         356.4
_chemical_name_systematic
;
6-[(4'-Ethoxycarbonyl-[1,1'-biphenyl]-4-yl)oxy]hexanoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.785(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.111(2)
_cell_length_b                   14.753(3)
_cell_length_c                   14.427(2)
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.605
_cell_measurement_theta_min      9.095
_cell_volume                     1904.9(6)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XSCANS (Siemens, 1994)'
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_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.993
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.91069
_exptl_absorpt_correction_T_min  0.89068
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            COLORLESS
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_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
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_refine_diff_density_min         -0.152
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.9974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_hkl_checksum              60498
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_shelxl_version_number           .2013