<i>rac</i>-4a,10b-<i>cis</i>,10b,5c-<i>trans</i>-5-(7-Methyl-2-oxo-2<i>H</i>-chromen-4-yl)-3,4,4a,5,6,10b-hexahydro-2<i>H</i>-pyrano[3,2-<i>c</i>]quinoline
Kayalvizhi, M.; Vasuki, G.; Samant, Shriniwas D.; Sanap, Kailas K.; Acta Crystallographica Section E 69 (2013) o280–; doi:10.1107/S1600536813001876

data_2237445
_publ_section_title
;
 <i>rac</i>-4a,10b-<i>cis</i>,10b,5c-<i>trans</i>-5-(7-Methyl-2-oxo-2<i>H</i>-chromen-4-yl)-3,4,4a,5,6,10b-hexahydro-2<i>H</i>-pyrano[3,2-<i>c</i>]quinoline
;
_journal_coeditor_code           ZS2247
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o280
_journal_paper_doi               10.1107/S1600536813001876
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C22 H21 N O3'
_chemical_formula_moiety         'C22 H21 N O3'
_chemical_formula_sum            'C22 H21 N O3'
_chemical_formula_weight         347.40
_chemical_name_systematic
<i>rac</i>-4a,10-<i>cis</i>,10b,5c-<i>trans</i>-5-(7-Methyl-2-oxo-2<i>H</i>-chromen-4-yl)-3,4,4a,5,6,10b-hexahydro-2<i>H</i>-pyrano[3,2-<i>c</i>]quinoline
_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                117.232(3)
_cell_angle_beta                 98.475(3)
_cell_angle_gamma                101.301(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7529(4)
_cell_length_b                   11.2790(7)
_cell_length_c                   11.7563(11)
_cell_measurement_reflns_used    6950
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.180
_cell_measurement_theta_min      2.071
_cell_volume                     862.60(11)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18945
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+0.3474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                3544
_reflns_number_total             5009
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2247.cif
_cod_data_source_block           I
_cod_database_code               2237445
_cod_database_fobs_code          2237445