<i>rac</i>-Methyl 3-(2-methoxyphenyl)-3a,4-dihydro-3<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 69 (2013) o664–; doi:10.1107/S1600536813008635

data_2237902
_publ_section_title
;
 <i>rac</i>-Methyl
 3-(2-methoxyphenyl)-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate
;
_journal_coeditor_code           IS5259
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o664
_journal_paper_doi               10.1107/S1600536813008635
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H17 N O5'
_chemical_formula_moiety         'C19 H17 N O5'
_chemical_formula_sum            'C19 H17 N O5'
_chemical_formula_weight         339.34
_chemical_name_systematic
'<i>rac</i>-Methyl 3-(2-methoxyphenyl)-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate'
_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                81.308(2)
_cell_angle_beta                 67.801(2)
_cell_angle_gamma                69.085(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4804(4)
_cell_length_b                   9.6401(4)
_cell_length_c                   10.7013(5)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.06
_cell_volume                     845.71(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12631
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.185
_refine_ls_extinction_coef       0.093(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0548P)^2^+0.1820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                3012
_reflns_number_total             3462
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5259.cif
_cod_data_source_block           I
_cod_original_cell_volume        845.71(6)
_cod_database_code               2237902
_cod_database_fobs_code          2237902