(<i>R</i>)-(+)-2-(4-Chlorophenoxy)propionic acid
Henning Osholm Sørensen; André Collet; Sine Larsen; Acta Crystallographica Section C 55 (1999) 953–956; doi:10.1107/S0108270199002280

data_2008544
_publ_section_title
;
 (<i>R</i>)-(+)-2-(4-Chlorophenoxy)propionic acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              953
_journal_page_last               956
_journal_paper_doi               10.1107/S0108270199002280
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C9 H9 Cl O3'
_chemical_formula_sum            'C9 H9 Cl O3'
_chemical_formula_weight         200.61
_chemical_melting_point          376
_chemical_name_systematic
;
(R)-(+)-2-(4-Chlorophenoxy)propionic acid
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.45
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.377(2)
_cell_length_b                   6.972(3)
_cell_length_c                   10.514(16)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122.0(2)
_cell_measurement_theta_max      43.62
_cell_measurement_theta_min      40.29
_cell_volume                     452.7(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'DREAM (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3805
_diffrn_reflns_theta_full        74.92
_diffrn_reflns_theta_max         74.92
_diffrn_reflns_theta_min         4.34
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_time  167
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   'gaussian integration method'
_exptl_absorpt_process_details   '(DeTitta, 1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.199
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.003(11)
_refine_ls_extinction_coef       0.0105(12)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1854
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.022
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          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^)+(0.0432P)^2^+0.0899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                1854
_reflns_number_total             1854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1292.cif
_cod_data_source_block           fh392
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008544
_cod_database_fobs_code          2008544