Syntheses, crystal structures and Hirshfeld surface analysis of (<i>Z</i>)-3-[(3-acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal and a novel Zn^II^ complex
Jiang, Tan-Lin; Li, Wei-Zhou; Gao, Qi-Feng; Tan, Deng-Feng; Pang, Jin-Ying; Zhang, Shu-Hua; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622000924

data_2022529
_publ_section_title
;
 Syntheses, crystal structures and Hirshfeld surface analysis of
 (<i>Z</i>)-3-[(3-acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal and a
 novel Zn^II^ complex
;
_journal_coeditor_code           LF3125
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622000924
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C11 H10 Br N O3'
_chemical_formula_moiety         'C11 H10 Br N O3'
_chemical_formula_sum            'C11 H10 Br N O3'
_chemical_formula_weight         284.11
_chemical_melting_point          403.35
_chemical_name_systematic
;
(<i>Z</i>)-3-[(3-Acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                85.770(2)
_cell_angle_beta                 86.907(2)
_cell_angle_gamma                63.586(2)
_cell_formula_units_Z            4
_cell_length_a                   9.8671(7)
_cell_length_b                   10.6765(8)
_cell_length_c                   11.8719(8)
_cell_measurement_reflns_used    8447
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      3.01
_cell_volume                     1116.73(14)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015) and OLEX2 (Dolomanov <i>et
al.</i>,  2009)
;
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 16.0233
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         3.443
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       irregular
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.7701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                3058
_reflns_number_total             3956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3125sup1.cif
_cod_data_source_block           Sm
_cod_database_code               2022529
_shelx_estimated_absorpt_t_min   0.463
_shelx_estimated_absorpt_t_max   0.755
_shelx_hkl_checksum              79219
_shelx_res_checksum              88014
_shelxl_version_number           2.014
_cod_database_fobs_code 2022529