7α-Methoxycarbonyl-6,7,8,14-tetrahydro-6,14-<i>endo</i>-ethenothebaine
Odabaşoğlu, Mustafa; Yavuz, Serkan; Pamir, Özgür; Yıldırır, Yılmaz; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) o864–; doi:10.1107/S1600536809009362

data_2221389
_publ_section_title
;
 7\a-Methoxycarbonyl-6,7,8,14-tetrahydro-6,14-<i>endo</i>-ethenothebaine
;
_journal_coeditor_code           HK2636
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o864
_journal_paper_doi               10.1107/S1600536809009362
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C23 H27 N O5'
_chemical_formula_moiety         'C23 H27 N O5'
_chemical_formula_sum            'C23 H27 N O5'
_chemical_formula_weight         397.46
_chemical_name_systematic
;
7\a-Methoxycarbonyl-6,7,8,14-tetrahydro-6,14-<i>endo</i>-ethenothebaine
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5604(2)
_cell_length_b                   10.4082(3)
_cell_length_c                   29.1382(11)
_cell_measurement_reflns_used    27330
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      1.40
_cell_volume                     1989.61(11)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\w scan rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            27330
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        5.3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.2082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                2300
_reflns_number_total             2467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2636.cif
_cod_data_source_block           I
_cod_database_code               2221389
_cod_database_fobs_code          2221389