Crystal structure of 3-methoxy-4-[2-(thiazol-2-yl)diazen-1-yl]aniline monohydrate
Phiromphu, Nutchanikan; Chainok, Kittipong; Songsasen, Apisit; Duangthongyou, Tanwawan; Acta Crystallographica Section E 75 (2019) 354–357; doi:10.1107/S205698901900207X

data_2242850
_publ_section_title
;
 Crystal structure of 3-methoxy-4-[2-(thiazol-2-yl)diazen-1-yl]aniline
 monohydrate
;
_journal_coeditor_code           DX2014
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              354
_journal_page_last               357
_journal_paper_doi               10.1107/S205698901900207X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C10 H10 N4 O S, H2 O'
_chemical_formula_moiety         'C10 H10 N4 O S, H2 O'
_chemical_formula_sum            'C10 H12 N4 O2 S'
_chemical_formula_weight         252.30
_chemical_name_systematic
;
3-Methoxy-4-[2-(thiazol-2-yl)diazen-1-yl]aniline monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90.345(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.051(5)
_cell_length_b                   11.526(5)
_cell_length_c                   10.893(6)
_cell_measurement_reflns_used    395
_cell_measurement_temperature    298
_cell_measurement_theta_max      18.957
_cell_measurement_theta_min      2.917
_cell_volume                     1136.4(10)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEXII area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1635
_diffrn_reflns_av_unetI/netI     0.1645
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13093
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.748
_diffrn_reflns_theta_min         2.573
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.255
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                995
_reflns_number_total             2164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2014sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1136.5(10)
_cod_database_code               2242850
_cod_database_fobs_code          2242850
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.983