<i>trans</i>-4-(Phenoxymethyl)cyclohexanecarboxylic acid
Yang, Jun; Qi, Qing-Rong; Huang, Wen-Cai; Zheng, Hu; Acta Crystallographica Section E 64 (2008) o741–; doi:10.1107/S1600536808007381

data_2217874
_publ_section_title
;
 <i>trans</i>-4-(Phenoxymethyl)cyclohexanecarboxylic acid
;
_journal_coeditor_code           BV2092
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o741
_journal_paper_doi               10.1107/S1600536808007381
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H18 O3'
_chemical_formula_moiety         'C14 H18 O3'
_chemical_formula_sum            'C14 H18 O3'
_chemical_formula_weight         234.28
_chemical_name_systematic
;
<i>trans</i>-4-(Phenoxymethyl)cyclohexanecarboxylic 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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.93(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.178(3)
_cell_length_b                   35.042(8)
_cell_length_c                   6.526(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      9.49
_cell_measurement_theta_min      4.45
_cell_volume                     1291.4(10)
_computing_cell_refinement       'DIFRAC (Gabe <i>et al.</i>,  1993)'
_computing_data_collection       'DIFRAC (Gabe <i>et al.</i>,  1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0014
_diffrn_reflns_av_sigmaI/netI    0.1343
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2657
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        1.841
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2542
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                1301
_reflns_number_total             2330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2092.cif
_cod_data_source_block           I
_cod_original_cell_volume        1291.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217874
_cod_database_fobs_code          2217874