5a<i>r</i>-<i>p</i>-Tolyl-6a<i>t</i>,7<i>t</i>,8,9,10<i>t</i>,10a<i>t</i>-hexahydro-11<i>H</i>,13<i>H</i>-7,10-methano[1,3]benzoxazino[2,3-<i>b</i>][1,3]benzoxazin-13-one
Kapor, A.; Stájer, G.; Frimpong-Manso, S.; Bernáth, G.; Acta Crystallographica Section C 51 (1995) 131–134; doi:10.1107/S010827019400497X

data_2010385
_publ_section_title
5a<i>r</i>-<i>p</i>-Tolyl-6a<i>t</i>,7<i>t</i>,8,9,10<i>t</i>,10a<i>t</i>-hexahydro-11<i>H</i>,13<i>H</i>-7,10-methano[1,3]benzoxazino[2,3-<i>b</i>][1,3]benzoxazin-13-one
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              131
_journal_page_last               134
_journal_paper_doi               10.1107/S010827019400497X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C23 H23 N1 O3'
_chemical_formula_sum            'C23 H23 N O3'
_chemical_formula_weight         361.44
_space_group_IT_number           14
_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                89.99(2)
_cell_angle_beta                 106.89(2)
_cell_angle_gamma                89.99(2)
_cell_formula_units_Z            4
_cell_length_a                   9.150(4)
_cell_length_b                   17.465(6)
_cell_length_c                   12.098(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      7.44
_cell_measurement_theta_min      4.80
_cell_volume                     1849.9(13)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0104
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2191
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        8.44
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.20
_refine_diff_density_min         0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.870
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     246
_refine_ls_number_reflns         '2067 [F>3\s(F)]'
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         '0.407 (U~11~, C4)'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000611F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          2036
_reflns_number_total             2093
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ka1072.cif
_cod_data_source_block           ka1072_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.000611F^2^]' 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) +
0.000611F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1850.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H23 N1 O3'
_cod_database_code               2010385