Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives
Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc; Acta Crystallographica Section B 57 (2001) 539–550; doi:10.1107/S0108768101006723

data_2103711
_publ_section_title
;
 Basic forms of supramolecular self-assembly organized by parallel and
 antiparallel hydrogen bonds in the racemic crystal structures of six
 disubstituted and trisubstituted cyclopentane derivatives
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              539
_journal_page_last               550
_journal_paper_doi               10.1107/S0108768101006723
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C10 H18 O3'
_chemical_formula_weight         186.24
_chemical_name_systematic
;
 (1S*,2R*,4R*)-4-tert-butyl-2-hydroxy-1-cyclopentanecarboxylic 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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.03(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.862(2)
_cell_length_b                   6.1040(10)
_cell_length_c                   10.519(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      24.50
_cell_volume                     1035.2(4)
_computing_cell_refinement       'CAD4 Express (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4 Express (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms 1996)'
_computing_molecular_graphics
;
 PLUTO in CSD(Allen F.H & Kennard O.(1993)) and PLATON(Spek A.L(1998))
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .975
_diffrn_measured_fraction_theta_max .975
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0215
_diffrn_reflns_av_sigmaI/netI    .0337
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2137
_diffrn_reflns_theta_full        74.99
_diffrn_reflns_theta_max         74.99
_diffrn_reflns_theta_min         2.74
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .704
_exptl_absorpt_correction_T_max  .9374
_exptl_absorpt_correction_T_min  .7913
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'North A.C., Philips, D.C. & Mathews, F.(1968) Acta Cryst. A24, 350-359.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         .249
_refine_diff_density_min         -.241
_refine_ls_extinction_coef       .0019(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .951
_refine_ls_R_factor_all          .0732
_refine_ls_R_factor_gt           .0541
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+0.4219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1688
_reflns_number_gt                1598
_reflns_number_total             2084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de0011.cif
_cod_data_source_block           5
_cod_database_code               2103711
_cod_database_fobs_code          2103711