2'-Hydroxy-5,9-dimethyl-2-(3-methyl-2-butenyl)-6,7-benzomorphan (pentazocine) hydrochloride hydrate
Majeste, R.J.; Poindexter, D.; Jones, L.; Klein, C.L.; Acta Crystallographica Section C 50 (1994) 1633–1636; doi:10.1107/S0108270193011291

data_2010101
_publ_section_title
;
 2'-Hydroxy-5,9-dimethyl-2-(3-methyl-2-butenyl)-6,7-benzomorphan
 (pentazocine) hydrochloride hydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1633
_journal_page_last               1636
_journal_paper_doi               10.1107/S0108270193011291
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C19 H28 Cl N O'
_chemical_formula_weight         324.15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 113.53(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   20.614(9)
_cell_length_b                   9.349(2)
_cell_length_c                   20.888(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      18
_cell_volume                     3691(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7059
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  120
_diffrn_standards_number         '3 (\=500), (004) and (131)'
_exptl_absorpt_coefficient_mu    0.2077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      1.166(4)
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.71
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4559
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.04F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          4559
_reflns_number_total             6913
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            gr1007.cif
_cod_data_source_block           gr1007_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

 Added _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+(0.04F)^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+(0.04F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3690.9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H28 Cl1 N1 O1'
_cod_database_code               2010101