9-(5-Bromo-2-hydroxyphenyl)-10-(2-hydroxyethyl)-3,4,6,7-tetrahydroacridine-1,8(2<i>H</i>,5<i>H</i>,9<i>H</i>,10<i>H</i>)-dione
Abdelhamid, Antar A.; Mohamed, Shaaban K.; Simpson, Jim; IUCrData 1 (2016) x152425–; doi:10.1107/S2414314615024256

data_1542486
_publ_section_title
;
 9-(5-Bromo-2-hydroxyphenyl)-10-(2-hydroxyethyl)-3,4,6,7-tetrahydroacridine-1,8(2<i>H</i>,5<i>H</i>,9<i>H</i>,10<i>H</i>)-dione
;
_journal_coeditor_code           VM4001
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152425
_journal_paper_doi               10.1107/S2414314615024256
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C21 H22 Br N O4'
_chemical_formula_moiety         'C21 H22 Br N O4'
_chemical_formula_sum            'C21 H22 Br N O4'
_chemical_formula_weight         432.30
_chemical_name_systematic
9-(5-Bromo-2-hydroxyphenyl)-10-(2-hydroxyethyl)-3,4,6,7-tetrahydroacridine-1,8(2<i>H</i>,5<i>H</i>,9<i>H</i>,10<i>H</i>)-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 128.853(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0067(4)
_cell_length_b                   8.94550(10)
_cell_length_c                   16.1617(4)
_cell_measurement_reflns_used    7090
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5030
_cell_measurement_theta_min      3.5490
_cell_volume                     1802.17(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009), publCIF (Westrip 2010) and WinGX
(Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7428
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.718
_diffrn_reflns_theta_min         5.811
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.325
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 907 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.001(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2804
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0183
_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^)+(0.0305P)^2^+1.1820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                2800
_reflns_number_total             2804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542486.cif.'
_cod_original_cell_volume        1802.17(10)
_cod_database_code               1542486
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.513
_shelx_hkl_checksum              9667
_shelx_res_checksum              26341