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_2103708
_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            'C6 H11 N O2'
_chemical_formula_weight         129.16
_chemical_name_systematic
;
 trans(1S*,2S*)-2-hydroxy-1-cyclopentanecarboxamide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.879(2)
_cell_length_b                   8.410(2)
_cell_length_c                   8.250(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      17.48
_cell_volume                     685.4(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  .0089
_diffrn_reflns_av_sigmaI/netI    .0249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1569
_diffrn_reflns_theta_full        74.78
_diffrn_reflns_theta_max         74.78
_diffrn_reflns_theta_min         5.26
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .775
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .944
_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    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .05
_refine_diff_density_max         .127
_refine_diff_density_min         -.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1375
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .860
_refine_ls_R_factor_all          .0479
_refine_ls_R_factor_gt           .0340
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1133
_reflns_number_gt                1145
_reflns_number_total             1375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de0011.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C6 H11 N1 O2'
_cod_database_code               2103708
_cod_database_fobs_code          2103708