Ethyl 1-(4-methoxyphenyl)-2-nitro-3-[4-oxo-3-phenyl-1-(4-methoxyphenyl)azetidin-2-yl]-2,3,10,10a-tetrahydro-1<i>H</i>,5<i>H</i>-pyrrolo[1,2-<i>b</i>]isoquinoline-10a-carboxylate
Kamala, E. Theboral Sugi; Nirmala, S.; Sudha, L.; Arumugam, N.; Raghunathan, R.; Acta Crystallographica Section E 64 (2008) o887–o888; doi:10.1107/S1600536808010428

data_2218063
_publ_section_title
;Ethyl
 1-(4-methoxyphenyl)-2-nitro-3-[4-oxo-3-phenyl-1-(4-methoxyphenyl)azetidin-2-yl]-2,3,10,10a-tetrahydro-1<i>H</i>,5<i>H</i>-pyrrolo[1,2-<i>b</i>]isoquinoline-10a-carboxylate
;
_journal_coeditor_code           BT2696
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o887
_journal_page_last               o888
_journal_paper_doi               10.1107/S1600536808010428
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C38 H37 N3 O7'
_chemical_formula_moiety         'C38 H37 N3 O7'
_chemical_formula_sum            'C38 H37 N3 O7'
_chemical_formula_weight         647.71
_chemical_name_systematic
;
Ethyl
1-(4-methoxyphenyl)-2-nitro-3-[4-oxo-3-phenyl-1-(4-methoxyphenyl)azetidin-2-\
yl]-2,3,10,10a-tetrahydro-1H,5H-pyrrolo[1,2-b]isoquinoline-10a-carboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0149(3)
_cell_length_b                   11.0865(4)
_cell_length_c                   33.3731(11)
_cell_measurement_reflns_used    68599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      1.2
_cell_volume                     3335.4(2)
_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    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker KappaAPEX2'
_diffrn_measurement_method       '\w and \f'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            68599
_diffrn_reflns_theta_full        26.68
_diffrn_reflns_theta_max         26.68
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.156
_refine_ls_extinction_coef       0.0035(7)
_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   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0606P)^2^+0.4467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                3318
_reflns_number_total             3960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2696.cif
_cod_data_source_block           I
_cod_database_code               2218063
_cod_database_fobs_code          2218063