5-Cyclopropyl-7,7-dimethyl-10-(3-nitrophenyl)-7,8-dihydro-5<i>H</i>-indeno[1,2-<i>b</i>]quinoline-9,11(6<i>H</i>,10<i>H</i>)-dione
Yan Chen; Shu-Jiang Tu; Bo Jiang; Acta Crystallographica Section E 63 (2007) o553–o555; doi:10.1107/S1600536806056340

data_2212228
_publ_section_title
5-Cyclopropyl-7,7-dimethyl-10-(3-nitrophenyl)-7,8-dihydro-5<i>H</i>-indeno[1,2-<i>b</i>]quinoline-9,11(6<i>H</i>,10<i>H</i>)-dione
_journal_coeditor_code           HK2181
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o553
_journal_page_last               o555
_journal_paper_doi               10.1107/S1600536806056340
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H24 N2 O4'
_chemical_formula_moiety         'C27 H24 N2 O4'
_chemical_formula_sum            'C27 H24 N2 O4'
_chemical_formula_weight         440.48
_chemical_melting_point          532.0(10)
_chemical_name_systematic
;
5-Cyclopropyl-7,7-dimethyl-10-(3-nitrophenyl)-7,8-dihydro-5H-
indeno[1,2-b]quinoline-9,11(6H,10H)-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.250(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.187(3)
_cell_length_b                   9.010(2)
_cell_length_c                   19.133(3)
_cell_measurement_reflns_used    1125
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.206
_cell_measurement_theta_min      2.279
_cell_volume                     4397.0(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1794
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10871
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+5.2279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.2450
_reflns_number_gt                1537
_reflns_number_total             3871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2181.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '531-533' was changed to '532.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '531-533' was changed to '532.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4397.1(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212228
_cod_database_fobs_code          2212228