5-(<i>p</i>-Tolylamino)benzo-1,3-dioxole
Chatel, F.; Boyer, G.; Galy, J. P.; Acta Crystallographica Section C 53 (1997) 391–393; doi:10.1107/S010827019601267X

data_2005982
_publ_contact_author
;
     G. Boyer
     Laboratoire de Valorisation de la Chimie Fine (case 552)
     Facult\'e des Sciences et Techniques de Saint J\'er\^ome
     Avenue Escadrille Normandie Niemen
     13397 Marseille Cedex 20
     France
;
_publ_section_title
;
 5-(<i>p</i>-Tolylamino)benzo-1,3-dioxole
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              391
_journal_page_last               393
_journal_paper_doi               10.1107/S010827019601267X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'C14 H13 N1 O2'
_chemical_formula_sum            'C14 H13 N O2'
_chemical_formula_weight         227.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_audit_creation_method           from_MolEN_master_file_using_cif_in
_cell_angle_alpha                90.0(2)
_cell_angle_beta                 118.69(2)
_cell_angle_gamma                90.0(2)
_cell_formula_units_Z            8
_cell_length_a                   19.1860(6)
_cell_length_b                   6.4523(4)
_cell_length_c                   20.9867(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     2279.1(5)
_computing_cell_refinement       ' CAD4 (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CIF VAX MolEN (Fair, 1990)'
_computing_structure_refinement  'LSFM MolEN (Fair, 1990)'
_computing_structure_solution    '(MULTAN; Main et al., 1980)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2034
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_meas      1.35
_exptl_crystal_density_method    'flotation in C~2~H~4~Cl~2~ and C~2~H~3~Cl~3~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.07
_refine_diff_density_min         -0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.725
_refine_ls_hydrogen_treatment    'H atoms refined with fixed U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1299
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.323
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1299
_reflns_number_total             1793
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            cf1111.cif
_cod_data_source_block           boyer
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^) +
0.0016F~o~^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2279(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H13 N1 O2'
_cod_database_code               2005982