Crystal structure of 4-bromo-2-[(<i>E</i>)-<i>N</i>-(2,2,6,6-tetramethylpiperidin-4-yl)carboximidoyl]phenol dihydrate
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o349–o350; doi:10.1107/S2056989015007471

data_2240625
_publ_section_title
;
 Crystal structure of
 4-bromo-2-[(<i>E</i>)-<i>N</i>-(2,2,6,6-tetramethylpiperidin-4-yl)carboximidoyl]phenol
 dihydrate
;
_journal_coeditor_code           BG2553
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o349
_journal_page_last               o350
_journal_paper_doi               10.1107/S2056989015007471
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H23 Br N2 O, 2H2 O'
_chemical_formula_moiety         'C16 H23 Br N2 O, 2(H2 O)'
_chemical_formula_sum            'C16 H27 Br N2 O3'
_chemical_formula_weight         375.30
_chemical_name_systematic
'4-Bromo-2-[(<i>E</i>)-<i>N</i>-(2,2,6,6-tetramethylpiperidin-4-yl)carboximidoyl]phenol dihydrate'
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 98.8890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.6126(7)
_cell_length_b                   6.04970(10)
_cell_length_c                   14.8673(3)
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.0869
_cell_measurement_theta_min      6.0253
_cell_volume                     3520.07(11)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12901
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.150
_diffrn_reflns_theta_min         6.025
_exptl_absorpt_coefficient_mu    3.299
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+4.9527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                3113
_reflns_number_total             3428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2553sup1.cf
_cod_data_source_block           I
_cod_database_code               2240625
_shelx_estimated_absorpt_t_min   0.405
_shelx_estimated_absorpt_t_max   0.774
_shelx_hkl_checksum              12055
_shelx_res_checksum              19711
_shelxl_version_number           2014/6
_cod_database_fobs_code 2240625