4-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)aniline
Mitchell, Lauren A.; Holliday, Bradley J.; Acta Crystallographica Section E 70 (2014) o803–; doi:10.1107/S1600536814014093

data_2239704
_publ_section_title
;
 4-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)aniline
;
_journal_coeditor_code           LH5708
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o803
_journal_paper_doi               10.1107/S1600536814014093
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H11 N O2 S'
_chemical_formula_moiety         'C12 H11 N O2 S'
_chemical_formula_sum            'C12 H11 N O2 S'
_chemical_formula_weight         233.28
_chemical_name_common            4-EDOT-aniline
_chemical_name_systematic
;
4-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)aniline
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9117(6)
_cell_length_b                   7.0898(6)
_cell_length_c                   21.4784(16)
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.9
_cell_volume                     1052.50(15)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012), <i>POV-RAY</i> (Cason,
2004) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement
'<i>SHELXL97</i> (Sheldrick, 2008) within <i>WinGX</i> (Farrugia, 2012)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Rigaku Saturn724+
;
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 2001)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.208
_refine_ls_abs_structure_details 'Flack (1983), 743 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.6318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                1812
_reflns_number_total             1853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5708sup1.cif
_cod_data_source_block           I
_cod_database_code               2239704
_cod_database_fobs_code          2239704