Crystal Structure of Fentanyl Base
OGAWA, Noriko; NAGASE, Hiromasa; ENDO, Tomohiro; LOFTSSON, Thorsteinn; UEDA, Haruhisa; X-ray Structure Analysis Online 25 (2009) 83–; doi:10.2116/xraystruct.25.83

data_1551786
_publ_section_title
;
 Crystal Structure of Fentanyl Base
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              83
_journal_paper_doi               10.2116/xraystruct.25.83
_journal_volume                  25
_journal_year                    2009
_chemical_formula_moiety         'C22 H28 N2 O '
_chemical_formula_sum            'C22 H28 N2 O'
_chemical_formula_weight         336.48
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.2037(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.69263(10)
_cell_length_b                   25.1851(5)
_cell_length_c                   13.8608(3)
_cell_measurement_reflns_used    14230
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      3.3
_cell_volume                     1926.47(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19301
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
   Higashi, T. (1995). Program for Absorption Correction.
   Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2226
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0075Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                2208
_reflns_number_total             3501
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            25_83_1.cif
_cod_data_source_block           fentanyl_base_at_20_degree_Celsius
_cod_original_cell_volume        1926.47(6)
_cod_original_formula_sum        'C22 H28 N2 O '
_cod_database_code               1551786