Structure of <i>N</i>-nitroso-2,4-diphenyl-3-azabicyclo[3.3.1]nonane
Priya, V.; Shamala, N.; Viswamitra, M. A.; Ravindran, T.; Jeyaraman, R.; Acta Crystallographica Section C 49 (1993) 1519–1522; doi:10.1107/S0108270193001258

data_2001465
_publ_section_title
;
 Structure of <i>N</i>-nitroso-2,4-diphenyl-3-azabicyclo[3.3.1]nonane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1519
_journal_page_last               1522
_journal_paper_doi               10.1107/S0108270193001258
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H22 N2 O'
_chemical_formula_weight         306.36
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 91.80(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.456(2)
_cell_length_b                   24.097(3)
_cell_length_c                   7.5400(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      22
_cell_measurement_theta_min      9
_cell_volume                     3351.6(7)
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_structure_refinement
'SHELX400 (enhanced version of SHELX76; Sheldrick, 1976)'
_computing_structure_solution
'MULTAN87 (Debaerdemaeker, Germain, Main, Tate & Woolfson, 1987)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4318
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.362
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     296
_refine_ls_number_reflns         1925
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(|F|)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1925
_reflns_number_total             2913
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            li1040.cif
_cod_data_source_block           li1040_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(|F|)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(|F|)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3351.5
_cod_database_code               2001465