({-})-Thebaine
Mahler, C. H.; Stevens, E. D.; Trudell, M. L.; Nolan, S. P.; Acta Crystallographica Section C 52 (1996) 3193–3195; doi:10.1107/S0108270196005392

data_2005780
_publ_section_title
;
 ({-})-Thebaine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3193
_journal_page_last               3195
_journal_paper_doi               10.1107/S0108270196005392
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C19 H21 N O3'
_chemical_formula_weight         311.38
_chemical_name_systematic
;
6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   7.939(2)
_cell_length_b                   7.713(3)
_cell_length_c                   25.291(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      25
_cell_measurement_theta_min      16
_cell_volume                     1548.7(8)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        MolEN
_computing_molecular_graphics    ORTEPII
_computing_publication_material  BTABLE_PTABLE_CIF_in_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    MULTAN
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3072
_diffrn_reflns_theta_max         31.95
_diffrn_standards_decay_%        1.03
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.2008
_refine_diff_density_min         -0.2186
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       0.36E-6
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.874
_refine_ls_hydrogen_treatment    H_atoms_refined_isotropically
_refine_ls_number_parameters     293
_refine_ls_number_reflns         2262
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          2262
_reflns_number_total             3072
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ka1169.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0016Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C19 H21 N1 O3'
_cod_database_code               2005780