A Morphine Metabolite: ({-})-Morphine-3-<i>O</i>-β-<small>D</small>-glucuronide Trihydrate (M3G.3H~2~O)
Urbanczyk-Lipkowska, Z.; Acta Crystallographica Section C 51 (1995) 1184–1187; doi:10.1107/S010827019301265X

data_2003576
_publ_section_title
;
 A Morphine Metabolite:
 ({-})-Morphine-3-<i>O</i>-\b-<small>D</small>-glucuronide Trihydrate
 (M3G.3H~2~O)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1184
_journal_page_last               1187
_journal_paper_doi               10.1107/S010827019301265X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C23 H33 N O12'
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_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.957(1)
_cell_length_b                   12.836(2)
_cell_length_c                   16.466(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      11.2
_cell_volume                     2315.8(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2097
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.348
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     465
_refine_ls_number_reflns         1995
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1995
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1049.cif
_cod_data_source_block           ka1049a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F^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(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2315.0(10)
_cod_original_formula_sum        'C23 H33 N1 O12'
_cod_database_code               2003576