<i>trans</i>-1-Hydroxycyclopentan-2-aminium chloride
Zheng, Heping; Gawlicka-Chruszcz, Anna; Cymborowski, Marcin; Minor, Wladek; Acta Crystallographica Section E 63 (2007) o2697–o2698; doi:10.1107/S1600536807018958

data_2213190
_publ_section_title
;
 <i>trans</i>-1-Hydroxycyclopentan-2-aminium chloride
;
_journal_coeditor_code           BV2054
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2697
_journal_page_last               o2698
_journal_paper_doi               10.1107/S1600536807018958
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H12 N O +, Cl -'
_chemical_formula_moiety         'C5 H12 N O +, Cl -'
_chemical_formula_sum            'C5 H12 Cl N O'
_chemical_formula_weight         137.61
_chemical_name_systematic
;
trans 2-hydroxycyclopentan-2-aminium chloride
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1300(10)
_cell_length_b                   8.7360(10)
_cell_length_c                   7.6570(10)
_cell_measurement_reflns_used    40913
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.1
_cell_volume                     669.85(13)
_computing_cell_refinement       HKL-2000
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        HKL-2000
_computing_molecular_graphics
;
HKL-3000SM,
ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  HKL-3000SM
_computing_structure_refinement
;
HKL-3000SM and SHELXL97 (Sheldrick, 1997)
;
_computing_structure_solution
;
HKL-3000SM (Minor <i>et al.</i>,  2006) and SHELXS97 (Sheldrick,
1997)
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans with \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40913
_diffrn_reflns_theta_full        45.3
_diffrn_reflns_theta_max         45.3
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         5611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0306
_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^)+(0.04P)^2^+0.1217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                4628
_reflns_number_total             5611
_reflns_observed_criterion       I>-3\s(I)
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2054.cif
_cod_data_source_block           I
_cod_original_cell_volume        669.86(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213190
_cod_database_fobs_code          2213190