(<i>E</i>)-4-[7-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)-2,1,3-benzothiadiazol-4-yl]-2-[(neopentylimino)methyl]phenol
Mitchell, Lauren A.; Dinser, Jordan A.; Holliday, Bradley J.; Acta Crystallographica Section E 70 (2014) o848–o849; doi:10.1107/S1600536814014883

data_2239765
_publ_section_title
;
 (<i>E</i>)-4-[7-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)-2,1,3-benzothiadiazol-4-yl]-2-[(neopentylimino)methyl]phenol
;
_journal_coeditor_code           LH5710
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o848
_journal_page_last               o849
_journal_paper_doi               10.1107/S1600536814014883
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C24 H23 N3 O3 S2'
_chemical_formula_moiety         'C24 H23 N3 O3 S2'
_chemical_formula_sum            'C24 H23 N3 O3 S2'
_chemical_formula_weight         465.57
_chemical_name_systematic
(<i>E</i>)-4-[7-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)-2,1,3-benzothiadiazol-4-yl]-2-[(neopentylimino)methyl]phenol
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.882(13)
_cell_angle_beta                 93.221(11)
_cell_angle_gamma                96.065(8)
_cell_formula_units_Z            2
_cell_length_a                   8.040(5)
_cell_length_b                   11.071(8)
_cell_length_c                   12.650(9)
_cell_measurement_reflns_used    1661
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.8522
_cell_measurement_theta_min      2.3136
_cell_volume                     1108.9(13)
_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</i> for Windows (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      153(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
Rigaku Mercury2
;
_diffrn_measurement_method       '\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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16304
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 2001)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          .150
_exptl_crystal_size_mid          .073
_exptl_crystal_size_min          .054
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0903P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                2670
_reflns_number_total             3899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5710sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1109.0(13)
_cod_database_code               2239765
_cod_database_fobs_code          2239765