trans-3-Hydroxy-N-methyl-L-proline Hydrochloride
Jones, Graham P.; Paleg, Leslie G.; Waisel, Yoav; Solomon, Aaron; Beer, Sven; Tiekink, Edward R. T.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 287–289; doi:10.1107/S0108270194009431

data_2010435
_publ_section_title
;
 trans-3-Hydroxy-N-methyl-L-proline Hydrochloride
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           AS1139
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              287
_journal_page_last               289
_journal_paper_doi               10.1107/S0108270194009431
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H12 N O3 1+, Cl 1-'
_chemical_formula_sum            'C6 H12 Cl N O3'
_chemical_formula_weight         181.6
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3118(7)
_cell_length_b                   11.5912(6)
_cell_length_c                   7.1818(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      79.6
_cell_measurement_theta_min      77.8
_cell_volume                     858.41(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1992)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            881
_diffrn_reflns_theta_max         65.0
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -0.87
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_T_max  1.208
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   'refdelf (Walker & Stuart, 1983)'
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             384.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details 'determined from chemistry '
_refine_ls_extinction_coef       '34.9 (Zachariasen, 1967)'
_refine_ls_extinction_method     'Zachariasen type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   4.25
_refine_ls_hydrogen_treatment    'refall; O(1) H atom not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         802
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         '1.432 (for H atom)'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          802
_reflns_number_total             881
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_duplicate_entry             2003188
_cod_depositor_comments
;
 Adding additional information after consulting the original
 supplementary material.

 Antanas Vaitkus,
 2018-08-12

 Updating space group information.

 Antanas Vaitkus,
 2018-08-12

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 22 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010435