Ethyl 2-[9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]acetate
Mohamed, Shaaban K.; Dege, Necmi; Akkurt, Mehmet; Allah, Omyma A. Abd; Albayati, Mustafa R.; IUCrData 2 (2017) x170573–; doi:10.1107/S2414314617005739

data_1546693
_publ_section_title
;
 Ethyl
 2-[9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]acetate
;
_journal_coeditor_code           HB4135
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170573
_journal_paper_doi               10.1107/S2414314617005739
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C27 H32 Br N O5'
_chemical_formula_moiety         'C27 H32 Br N O5'
_chemical_formula_sum            'C27 H32 Br N O5'
_chemical_formula_weight         530.44
_chemical_name_systematic
'Ethyl 2-[9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]acetate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.254(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1174(5)
_cell_length_b                   19.0567(8)
_cell_length_c                   14.0387(7)
_cell_measurement_reflns_used    14005
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      1.50
_cell_volume                     2611.4(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (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
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15096
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.968
_diffrn_reflns_theta_min         1.845
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.6195
_exptl_absorpt_correction_T_min  0.4252
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0481P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                3086
_reflns_number_total             5086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4135sup1.cif
_cod_data_source_block           I
_cod_database_code               1546693
_cod_database_fobs_code          1546693
_shelx_hkl_checksum              57752
_shelx_res_checksum              82702