2,3-Dihydrodioxin[2,3-<i>b</i>]acridin-11(6<i>H</i>)-one
Karolak-Wojciechowska, Janina; Mrozek, Agnieszka; Trzeźwińska, Barbara; Morel, Sandrine; Galy, Jean-Pierre; Barbe, Jacques; Acta Crystallographica Section C 54 (1998) 1689–1690; doi:10.1107/S0108270198006738

data_2007794
_publ_section_title
;
 2,3-Dihydrodioxin[2,3-<i>b</i>]acridin-11(6<i>H</i>)-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1689
_journal_page_last               1690
_journal_paper_doi               10.1107/S0108270198006738
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C15 H11 N O3'
_chemical_formula_sum            'C15 H11 N O3'
_chemical_formula_weight         253.25
_chemical_name_systematic
;
9-(1,4-dioxano [5,6-b]) acridinone
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 96.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1610(10)
_cell_length_b                   17.694(4)
_cell_length_c                   13.155(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     1193.2(5)
_computing_cell_refinement       KM4
_computing_data_collection       'KM4 (Kuma Diffraction, 1992)'
_computing_data_reduction        'DATARED (Kuma Diffraction, 1992)'
_computing_molecular_graphics    'XP (Sheldrick, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2320
_diffrn_reflns_theta_max         80.74
_diffrn_reflns_theta_min         4.21
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block cut from plate'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.0060(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.11
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_restrained_S_obs      1.11
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.2885P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1158
_refine_ls_wR_factor_obs         0.1123
_reflns_number_observed          2039
_reflns_number_total             2224
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1238.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.2885P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0557P)^2^+0.2885P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1193.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007794