Predictable close-packing similarities between <i>cis</i>- and <i>trans</i>-2-hydroxy-1-cyclooctanecarboxylic acids and <i>trans</i>-2-hydroxy-1-cyclooctanecarboxamide
Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna; Acta Crystallographica Section B 58 (2002) 855–863; doi:10.1107/S0108768102009631

data_2103431
_publ_section_title
;
 Predictable close-packing similarities between <i>cis</i>- and
 <i>trans</i>-2-hydroxy-1-cyclooctanecarboxylic acids and
 <i>trans</i>-2-hydroxy-1-cyclooctanecarboxamide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              855
_journal_page_last               863
_journal_paper_doi               10.1107/S0108768102009631
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C9 H16 O3'
_chemical_formula_sum            'C9 H16 O3'
_chemical_formula_weight         172.22
_chemical_name_systematic
;
 (1R*,2S*)-cis-2-hydroxy-1-cyclooctanecarboxylic 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0820(10)
_cell_length_b                   7.6180(10)
_cell_length_c                   11.5790(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.84
_cell_measurement_theta_min      16.23
_cell_volume                     941.20(18)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express'
_computing_data_reduction        'XCAD4 (Harms 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MO k\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4372
_diffrn_reflns_theta_full        34.95
_diffrn_reflns_theta_max         34.95
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         4074
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0502
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                2100
_reflns_number_total             4074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de0017.cif
_cod_data_source_block           8C
_cod_original_cell_volume        941.20(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2103431
_cod_database_fobs_code          2103431