<i>N</i>(6)-Acetyl-5,7-diphenyl-5,6,7,8-tetrahydrobenzo[<i>b</i>]-1,6-naphthyridine
Laavanya, Parthasarathi; Panchanatheswaran, Krishnaswamy; Sivakumar, Balasubramanian; Jeyaraman, Ramasubbu; Krause Bauer, Jeanette A.; Acta Crystallographica Section E 57 (2001) o599–o601; doi:10.1107/S1600536801009151

data_2200406
_publ_section_title
<i>N</i>(6)-Acetyl-5,7-diphenyl-5,6,7,8-tetrahydrobenzo[<i>b</i>]-1,6-naphthyridine
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o599
_journal_page_last               o601
_journal_paper_doi               10.1107/S1600536801009151
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C26 H22 N2 O'
_chemical_formula_moiety         'C26 H22 N2 O'
_chemical_formula_sum            'C26 H22 N2 O'
_chemical_formula_weight         378.46
_chemical_name_systematic
;
N(2)-Acetyl-1,3-diphenyl-1,2,3,4-tetrahydrobenzo[b]-1,6-naphthyridine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.03(2)
_cell_angle_beta                 79.83(2)
_cell_angle_gamma                72.21(2)
_cell_formula_units_Z            4
_cell_length_a                   10.394(2)
_cell_length_b                   10.493(3)
_cell_length_c                   20.265(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     2029.6(9)
_computing_cell_refinement       P3/P4
_computing_data_collection       'P3/P4 (Siemens, 1989)'
_computing_data_reduction        'P3/P4 and XDISK (Siemens, 1989)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P3'
_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     .71069
_diffrn_reflns_av_R_equivalents  .0226
_diffrn_reflns_av_sigmaI/netI    .0647
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9786
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .04
_refine_diff_density_max         .347
_refine_diff_density_min         -.382
_refine_ls_extinction_coef       .0238(18)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         9279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .987
_refine_ls_R_factor_all          .1422
_refine_ls_R_factor_gt           .0554
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0804P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1667
_reflns_number_gt                4446
_reflns_number_total             9279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6062.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0804P)^2^] 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^)+(0.0804P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2029.6(8)
_cod_database_code               2200406
_cod_database_fobs_code          2200406