<i>rac-</i>Methyl 3-(2-methoxyphenyl)-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate
Paramasivam, S.; Srinivasan, J.; Seshadri, P. R.; Bakthadoss, M.; Acta Crystallographica Section E 68 (2012) o1987–; doi:10.1107/S1600536812021356

data_2235530
_publ_section_title
;
 <i>rac-</i>Methyl
 3-(2-methoxyphenyl)-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate
;
_journal_coeditor_code           KP2411
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1987
_journal_paper_doi               10.1107/S1600536812021356
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H23 N O5'
_chemical_formula_moiety         'C25 H23 N O5'
_chemical_formula_sum            'C25 H23 N O5'
_chemical_formula_weight         417.44
_chemical_name_systematic
'<i>rac-</i>Methyl 3-(2-methoxyphenyl)-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.514(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3791(7)
_cell_length_b                   15.2466(6)
_cell_length_c                   7.7235(3)
_cell_measurement_reflns_used    5478
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      1.74
_cell_volume                     2164.18(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20989
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.7112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                3614
_reflns_number_total             5478
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2411.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235530