3-[(<i>E</i>)-2-(5,7-Dichloro-8-hydroxyquinolin-2-yl)vinyl]-4-hydroxyphenyl acetate
Ponikiewski, Łukasz; Nycz, Jacek E.; Acta Crystallographica Section E 65 (2009) o515–; doi:10.1107/S1600536809001950

data_2221064
_publ_section_title
;
 3-[(<i>E</i>)-2-(5,7-Dichloro-8-hydroxyquinolin-2-yl)vinyl]-4-hydroxyphenyl
 acetate
;
_journal_coeditor_code           GK2178
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o515
_journal_paper_doi               10.1107/S1600536809001950
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H13 Cl2 N O4'
_chemical_formula_moiety         'C19 H13 Cl2 N O4'
_chemical_formula_sum            'C19 H13 Cl2 N O4'
_chemical_formula_weight         390.20
_chemical_name_systematic
;
3-[(<i>E</i>)-2-(5,7-Dichloro-8-hydroxyquinolin-2-yl)vinyl]-4-hydroxyphenyl
acetate
;
_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                84.89(3)
_cell_angle_beta                 89.50(3)
_cell_angle_gamma                87.31(3)
_cell_formula_units_Z            4
_cell_length_a                   7.3274(15)
_cell_length_b                   10.449(2)
_cell_length_c                   21.550(4)
_cell_measurement_reflns_used    8303
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.3414
_cell_measurement_theta_min      1.9550
_cell_volume                     1641.6(6)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Oxford Diffraction KM4CCD
\k-geometry diffractometer
;
_diffrn_measurement_method       '\w scans, 0.75 deg width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13404
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         4.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7118
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                5533
_reflns_number_total             7118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2178.cif
_cod_data_source_block           I
_cod_database_code               2221064
_cod_database_fobs_code          2221064