Morphine hydrochloride anhydrate
Gelbrich, Thomas; Braun, Doris E.; Griesser, Ulrich J.; Acta Crystallographica Section E 68 (2012) o3358–o3359; doi:10.1107/S1600536812046405

data_2236970
_publ_section_title
;
 Morphine hydrochloride anhydrate
;
_journal_coeditor_code           LX2271
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3358
_journal_page_last               o3359
_journal_paper_doi               10.1107/S1600536812046405
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H20 N O3 +, Cl -'
_chemical_formula_moiety         'C17 H20 N O3 +, Cl -'
_chemical_formula_sum            'C17 H20 Cl N O3'
_chemical_formula_weight         321.79
_chemical_name_common            'Morphine hydrochloride anhydrate'
_chemical_name_systematic
;
(5\a,6\a)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol hydrochloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3504(2)
_cell_length_b                   12.8524(5)
_cell_length_c                   16.0372(5)
_cell_measurement_reflns_used    4272
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.2065
_cell_measurement_theta_min      2.9882
_cell_volume                     1515.04(9)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2003)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et
al.</i>,
2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Ruby, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7406
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.154
_refine_ls_abs_structure_details 'Flack (1983), 1245 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0324P)^2^+0.2844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                2803
_reflns_number_total             2971
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lx2271.cif
_cod_data_source_block           I
_cod_database_code               2236970
_cod_database_fobs_code          2236970