A Diacetylmorphine Polymorph
Deschamps, J. R.; George, C.; Flippen-Anderson, J. L.; Acta Crystallographica Section C 52 (1996) 698–700; doi:10.1107/S0108270195013503

data_2004559
_publ_section_title
;
 A Diacetylmorphine Polymorph
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              698
_journal_page_last               700
_journal_paper_doi               10.1107/S0108270195013503
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C21 H23 N1 O5'
_chemical_formula_moiety         'C21 H23 N1 O5'
_chemical_formula_sum            'C21 H23 N O5'
_chemical_formula_weight         369.40
_chemical_name_common            heroin
_chemical_name_systematic
;
 7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 94.94(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.381(1)
_cell_length_b                   32.096(2)
_cell_length_c                   7.884(1)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      8.91
_cell_volume                     1860.8(5)
_computing_cell_refinement       SHELXTL
_computing_data_collection       'SHELXTL (Sheldrick, 1991)'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 1995)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2852
_diffrn_reflns_theta_max         56.95
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        'random variation of 2%'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.211
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.02(41)'
_refine_ls_abs_structure_Flack   -0.0(4)
_refine_ls_extinction_coef       0.0042(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.011
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.010
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_obs          0.0481
_refine_ls_shift/esd_max         0.040
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0882P)^2^ + 0.4078P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1384
_refine_ls_wR_factor_obs         0.1262
_reflns_number_observed          2187
_reflns_number_total             2560
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1311.cif
_cod_data_source_block           diacetylmorphine
_cod_original_cell_volume        1860.79(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004559