9-(4-Dimethylaminophenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2<i>H</i>,5<i>H</i>)-acridinedione
V.K. Ganesh; D.Velmurugan; M.Bidya Sagar; P.Murugan; Acta Crystallographica Section C 54 (1998) 557–559; doi:10.1107/S0108270197016727

data_2007200
_publ_contact_author
;
      D. Velmurugan
      Department of Crystallography and Biophysics
      University of Madras
      Guindy Campus
      Madras 600 025
      India
;
_publ_section_title
9-(4-Dimethylaminophenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2<i>H</i>,5<i>H</i>)-acridinedione
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              557
_journal_page_last               559
_journal_paper_doi               10.1107/S0108270197016727
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C25 H32 N2 O2'
_chemical_formula_weight         392.53
_chemical_name_systematic
;
9-(4-DIMETHYLAMINOPHENYL) 3,4,6,9,10-HEXAHYDRO 2,2,8,8-TETRAMETHYL
1,8(2H,5H)-ACRIDINE DIONE
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.266(2)
_cell_length_b                   13.5280(10)
_cell_length_c                   11.7470(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     2267.1(4)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick,1991)'
_computing_molecular_graphics
'ORTEP92 (Vickovic,1994), PLUTO (Motherwell & Clegg 1976)'
_computing_publication_material  'SHELXL93,  PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_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  0.0041
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2113
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        '< 1%'
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.0058(16)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_obs          .0565
_refine_ls_shift/esd_max         0.027
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.3592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1507
_refine_ls_wR_factor_obs         .1261
_reflns_number_observed          1339
_reflns_number_total             2112
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1060.cif
_cod_data_source_block           GA02
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (50
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (17
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.3592P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.3592P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007200