9-(3,4-Dimethoxyphenyl)-4-<i>p</i>-tolyl-4,5,6,7-tetrahydrofuro[3,4-<i>b</i>]quinoline-1,8(3<i>H</i>,9<i>H</i>)-dione
Shu-Jiang Tu; Yan Zhang; Run-Hong Jia; Acta Crystallographica Section E 62 (2006) o3873–o3874; doi:10.1107/S1600536806031345

data_2210307
_publ_section_title
9-(3,4-Dimethoxyphenyl)-4-<i>p</i>-tolyl-4,5,6,7-tetrahydrofuro[3,4-<i>b</i>]quinoline-1,8(3<i>H</i>,9<i>H</i>)-dione
_journal_coeditor_code           KJ2020
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3873
_journal_page_last               o3874
_journal_paper_doi               10.1107/S1600536806031345
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C26 H25 N O5'
_chemical_formula_moiety         'C26 H25 N O5'
_chemical_formula_sum            'C26 H25 N O5'
_chemical_formula_weight         431.47
_chemical_melting_point          499
_chemical_name_systematic
;
9-(3,4-Dimethoxyphenyl)-4-p-tolyl-4,5,6,7-tetrahydrofuro[3,4-b]quinoline-
1,8(3H,9H)-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.909(14)
_cell_angle_beta                 100.870(13)
_cell_angle_gamma                94.902(15)
_cell_formula_units_Z            2
_cell_length_a                   8.427(9)
_cell_length_b                   11.453(12)
_cell_length_c                   11.579(12)
_cell_measurement_reflns_used    1028
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.505
_cell_measurement_theta_min      2.388
_cell_volume                     1085(2)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD 1000 area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5706
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0634P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                1874
_reflns_number_total             3767
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2020.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210307
_cod_database_fobs_code          2210307