2,3-Dihydronaphto[2,3-<i>b</i>][1,4]dioxine
Namouchi Cherni, Saoussen; Haloui, Asma; Driss, Ahmed; Meganem, Faouzi; Acta Crystallographica Section C 54 (1998) 1865–1867; doi:10.1107/S0108270198009470

data_2007948
_publ_contact_author
;
Pr T. Jouini
 Departement de Chimie
 Faculte des Sciences
 1060 Campus Universitaire
 Tunis, Tunisie.
;
_publ_section_title
;
 2,3-Dihydronaphto[2,3-<i>b</i>][1,4]dioxine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1865
_journal_page_last               1867
_journal_paper_doi               10.1107/S0108270198009470
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C12 H10 O2'
_chemical_formula_structural     'C10 H6 O2 C2 H4'
_chemical_formula_sum            'C12 H10 O2'
_chemical_formula_weight         186.20
_chemical_melting_point          81.5
_chemical_name_systematic
;
 2,3-Dihydro Naphto[2,3-b]1,4-Dioxine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.721(2)
_cell_length_b                   12.278(4)
_cell_length_c                   11.096(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     913.6(4)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection
'CAD4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2089
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        4.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parall\'el\'epip\`ede
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.504
_exptl_crystal_size_min          0.252
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.113
_refine_ls_extinction_coef       0.024(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.1161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1275
_refine_ls_wR_factor_obs         0.1076
_reflns_number_observed          1280
_reflns_number_total             1991
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            gs1007.cif
_cod_data_source_block           mgha
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.1161P] 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^)+(0.0621P)^2^+0.1161P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007948