<i>O</i>-Methyl-4,5,6,7-tetrahydroisoxazolo[4,5-<i>c</i>]pyridin-3-ol Hydrochloride, <i>O</i>-Me-THPO.HCl
Frydenvang, K.; Hansen, L. M.; Jensen, B.; Acta Crystallographica Section C 51 (1995) 2053–2057; doi:10.1107/S010827019500446X

data_2003967
_publ_section_title
;
 <i>O</i>-Methyl-4,5,6,7-tetrahydroisoxazolo[4,5-<i>c</i>]pyridin-3-ol
 Hydrochloride, <i>O</i>-Me-THPO.HCl
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2053
_journal_page_last               2057
_journal_paper_doi               10.1107/S010827019500446X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
;
_chemical_formula_moiety         'C7 H11 N2 O2 1+, Cl 1-'
_chemical_formula_sum            'C7 H11 Cl N2 O2'
_chemical_formula_weight         190.63
_chemical_melting_point          464
_chemical_name_common            'O-Methyl-THPO hydrochloride'
_chemical_name_systematic
;
 O-Methyl-4,5,6,7-tetrahydroisoxazolo[4,5c]pyridin-3-ol hydrochloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.57(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.746(5)
_cell_length_b                   12.403(3)
_cell_length_c                   7.254(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      17.35
_cell_volume                     1746.4(8)
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      122(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'Profile data from \w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9551
_diffrn_reflns_theta_max         44.93
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        -3.3
_diffrn_standards_interval_count 600
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         0.227
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0649P)^2^ + 1.2584P] where
P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1559
_refine_ls_wR_factor_obs         0.1239
_reflns_number_observed          4496
_reflns_number_total             7186
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1263.cif
_cod_data_source_block           thpo
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003967