3,4,6,7,9,10-Hexahydro-3,3,6,6-tetramethyl-1,8(2<i>H</i>,5<i>H</i>)-dioxo-10-phenyl-9-acridinylmethyl Acetate
Gunasekaran, K.; Velmurugan, D.; Murugan, P.; Ramakrishnan, V. T.; Panneerselvam, K.; Soriano-García, M.; Acta Crystallographica Section C 52 (1996) 2609–2612; doi:10.1107/S010827019600652X

data_2005490
_publ_section_title
;3,4,6,7,9,10-Hexahydro-3,3,6,6-tetramethyl-1,8(2<i>H</i>,5<i>H</i>)-dioxo-10-phenyl-9-acridinylmethyl
 Acetate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2609
_journal_page_last               2612
_journal_paper_doi               10.1107/S010827019600652X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C26 H31 N O4'
_chemical_formula_sum            'C26 H31 N O4'
_chemical_formula_weight         421.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.
_cell_angle_beta                 111.09(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.616(1)
_cell_length_b                   11.977(2)
_cell_length_c                   15.804(1)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      14
_cell_volume                     2404.7(6)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1978)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Shedrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4268
_diffrn_reflns_theta_max         66.4
_diffrn_standards_decay_%        <1.3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      1.159
_exptl_crystal_description       cube-shaped
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.0075(9)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_obs   0.903
_refine_ls_number_parameters     405
_refine_ls_number_reflns         3175
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.563
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.0827P)^2^ + 1.3581P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.134
_reflns_number_observed          2633
_reflns_number_total             3177
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1036.cif
_cod_data_source_block           de1036a
_cod_original_cell_volume        2404.7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005490