5-Benzyl-8-(<i>E</i>)-benzylidene-6,7,7a,10a-tetrahydro-5<i>H</i>-<i>cis</i>-cyclopenta[5,6]pyrano[3,3-<i>c</i>]quinolin-6-one
S.Aravindan; N.Sampath; M.N.Ponnuswamy; N.Kalaivasan; R.Raghunathan; M.Nethaji; Acta Crystallographica Section E 60 (2004) o1699–o1701; doi:10.1107/S160053680402135X

data_2204376
_publ_section_title
5-Benzyl-8-(<i>E</i>)-benzylidene-6,7,7a,10a-tetrahydro-5<i>H</i>-<i>cis</i>-cyclopenta[5,6]pyrano[3,3-<i>c</i>]quinolin-6-one
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1699
_journal_page_last               o1701
_journal_paper_doi               10.1107/S160053680402135X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C29 H23 N O2'
_chemical_formula_moiety         'C29 H23 N O2'
_chemical_formula_sum            'C29 H23 N O2'
_chemical_formula_weight         417.48
_chemical_name_systematic
;
5-Benzyl-8-(E)-benzylidene-6,7,7a,10a-tetrahydro-5H-cis-
cyclopenta[5,6]pyrano[3,3-c]quinolin-6-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.879(4)
_cell_angle_beta                 76.281(4)
_cell_angle_gamma                79.042(4)
_cell_formula_units_Z            2
_cell_length_a                   8.422(2)
_cell_length_b                   10.585(3)
_cell_length_c                   12.866(3)
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      1.98
_cell_volume                     1083.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ZORTEP (Zsolnai, 1998) and PLATON (Spek,1999)
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector
;
_diffrn_measurement_method       \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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10877
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.1865P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                3097
_reflns_number_total             4237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6416.cif
_cod_data_source_block           I
_cod_database_code               2204376
_cod_database_fobs_code          2204376