Crystal structure of 3-benzoylmorphin-6-one-17-carboxamide ethanol solvate (1:0.333), C~24~H~20~N~2~O~5~ · 0.333 C~2~H~5~OH
M. Chudik; A. Jegorov; H. Petrickova; B. Kratochvil; I. Cisarova; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 348–350; doi:

data_8101778
_publ_section_title
;
Crystal structure of 3-benzoylmorphin-6-one-17-carboxamide ethanol 
solvate (1:0.333), C~24~H~20~N~2~O~5~ &#x00B7; 0.333 C~2~H~5~OH
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              348
_journal_page_last               350
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C24 H20 N2 O5, 1/3(C2 H6 O)'
_chemical_formula_sum            'C24.66667 H22 N2 O5.33333'
_chemical_formula_weight         431.79
_chemical_name_systematic
; 
3-benzoylmorphin-6-one-17-carboxamide
;
_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
_audit_creation_date             05-27-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.19600(10)
_cell_length_b                   17.8300(4)
_cell_length_c                   41.9080(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6124.2(2)
_computing_cell_refinement       Denzo/Scalepack
_computing_data_collection       COLLECT
_computing_data_reduction        Denzo/Scalepack
_computing_molecular_graphics    CAMERON
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
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_diffrn_reflns_theta_full        24.109
_diffrn_reflns_theta_max         24.109
_diffrn_reflns_theta_min         1.241
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       needle
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000260
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, [7,8] 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting [8] 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.989 0.727 0.659 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0914
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0731
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                4158
_reflns_number_total             5489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1531.cff
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

2025-04-27
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_weight         1295.37
_cod_original_formula_moiety         'C74 H66 N6 O16 '
_cod_original_sg_symbol_H-M      'P 2(1) 2(1) 2(1)'
_cod_original_formula_sum        'C74 H66 N6 O16 '
_cod_database_code               8101778
_refine_ls_r_factor_ref          0.0659
_reflns_number_all               5451