Stable polymorph of morphine
Gelbrich, Thomas; Braun, Doris E.; Griesser, Ulrich J.; Acta Crystallographica Section E 69 (2013) o2–; doi:10.1107/S1600536812048945

data_2237167
_publ_section_title
;
 Stable polymorph of morphine
;
_journal_coeditor_code           IM2413
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2
_journal_paper_doi               10.1107/S1600536812048945
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H19 N O3'
_chemical_formula_moiety         'C17 H19 N O3'
_chemical_formula_sum            'C17 H19 N O3'
_chemical_formula_weight         285.33
_chemical_name_common            morphine
_chemical_name_systematic
;
(5\a,6\a)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol
;
_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   geom
_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                   7.6989(10)
_cell_length_b                   12.737(4)
_cell_length_c                   13.740(4)
_cell_measurement_reflns_used    1360
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.199
_cell_measurement_theta_min      3.2138
_cell_volume                     1347.4(6)
_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 (Bruker, 1998) and Mercury (Bruno <i>et al.</i>, 2002)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_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           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13009
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         4.73
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.261
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                977
_reflns_number_total             1408
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2413.cif
_cod_data_source_block           I
_cod_database_code               2237167
_cod_database_fobs_code          2237167