2-{4-[(<i>E</i>)-2,3-Diiodoallyl]-7-fluoro-3-oxo-3,4-dihydro-2<i>H</i>-benzo[<i>b</i>][1,4]oxazin-6-yl}-2,3,4,5,6,7-hexahydro-1<i>H</i>-isoindole-1,3-dione
Huai-Lin Pang; Yin Huang; Du-Lin Yin; Hai Yang; Wen-An Li; Acta Crystallographica Section E 63 (2007) o2742–o2742; doi:10.1107/S1600536807020077

data_2213245
_publ_section_title
2-{4-[(<i>E</i>)-2,3-Diiodoallyl]-7-fluoro-3-oxo-3,4-dihydro-2<i>H</i>-benzo[<i>b</i>][1,4]oxazin-6-yl}-2,3,4,5,6,7-hexahydro-1<i>H</i>-isoindole-1,3-dione
_journal_coeditor_code           CI2366
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2742
_journal_page_last               o2742
_journal_paper_doi               10.1107/S1600536807020077
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H15 F I2 N2 O4'
_chemical_formula_moiety         'C19 H15 F I2 N2 O4'
_chemical_formula_sum            'C19 H15 F I2 N2 O4'
_chemical_formula_weight         608.13
_chemical_name_systematic
;
2-{4-[(<i>E</i>)-2,3-Diiodoallyl]-7-fluoro-3-oxo-3,4-dihydro-2<i>H</i>-
benzo[<i>b</i>][1,4]oxazin-6-yl}-2,3,4,5,6,7-hexahydro-1<i>H</i>-isoindole-
1,3-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.266(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.118(4)
_cell_length_b                   13.926(2)
_cell_length_c                   14.975(3)
_cell_measurement_reflns_used    5415
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.74
_cell_volume                     4031.1(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11268
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.846
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0354P)^2^+9.6041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3361
_reflns_number_total             4138
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2366.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4030.9(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213245
_cod_database_fobs_code          2213245