(<i>E</i>)-4-Bromo-5-methoxy-2-{[(2-methoxyphenyl)imino]methyl}phenol monohydrate
Atalay, Şehriman; Aygün, Seda Nur; Meral, Seher; Ağar, Erbil; IUCrData 2 (2017) x171730–; doi:10.1107/S2414314617017308

data_1548788
_publ_section_title
;
 (<i>E</i>)-4-Bromo-5-methoxy-2-{[(2-methoxyphenyl)imino]methyl}phenol
 monohydrate
;
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171730
_journal_paper_doi               10.1107/S2414314617017308
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H14 Br N O3, H2 O'
_chemical_formula_moiety         'C15 H14 Br N O3, H2 O'
_chemical_formula_sum            'C15 H16 Br N O4'
_chemical_formula_weight         354.20
_chemical_name_systematic
;
(<i>E</i>)-4-Bromo-5-methoxy-2-{[(2-methoxyphenyl)imino]methyl}phenol
monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                78.30(3)
_cell_angle_beta                 85.51(3)
_cell_angle_gamma                69.10(3)
_cell_formula_units_Z            2
_cell_length_a                   6.922(3)
_cell_length_b                   8.498(3)
_cell_length_c                   14.064(5)
_cell_measurement_reflns_used    11116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      1.48
_cell_volume                     756.8(5)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11464
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.479
_exptl_absorpt_coefficient_mu    2.730
_exptl_absorpt_correction_T_max  0.7547
_exptl_absorpt_correction_T_min  0.1153
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                2179
_reflns_number_total             3139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4187sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        756.8(6)
_cod_database_code               1548788
_cod_database_fobs_code          1548788
_shelx_hkl_checksum              53249
_shelx_res_checksum              80969