[1-(Benzylsulfonyl)-3-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoxalin-2-yl](4-bromophenyl)methanone 2-methylpropanol hemisolvate
Oleg Ya. Borbulevych; Acta Crystallographica Section E 63 (2007) o1372–o1374; doi:10.1107/S1600536807007143

data_2212616
_publ_section_title
;[1-(Benzylsulfonyl)-3-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoxalin-2-yl](4-bromophenyl)methanone
 2-methylpropanol hemisolvate
;
_journal_coeditor_code           IS2149
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1372
_journal_page_last               o1374
_journal_paper_doi               10.1107/S1600536807007143
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H22 Br N3 O5 S, 0.5C4 H10 O'
_chemical_formula_moiety         'C28 H22 Br N3 O5 S, 0.5C4 H10 O'
_chemical_formula_sum            'C30 H27 Br N3 O5.5 S'
_chemical_formula_weight         629.52
_chemical_name_systematic
;
[1-(Benzylsulfonyl)-3-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoxalin-2-yl](4-
bromophenyl)methanone 2-methylpropanol hemisolvate
;
_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                73.84(4)
_cell_angle_beta                 71.68(4)
_cell_angle_gamma                77.04(4)
_cell_formula_units_Z            2
_cell_length_a                   9.768(4)
_cell_length_b                   11.002(5)
_cell_length_c                   15.026(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1455.7(13)
_computing_cell_refinement       <i>P3</i>
_computing_data_collection       '<i>P3</i> (Siemens, 1989)'
_computing_data_reduction        'XDISK  (Siemens, 1991)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       \w--2\q
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5272
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.718
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1035P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                3085
_reflns_number_total             4970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2149.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1455.9(13)
_cod_original_formula_sum        'C30 H27 Br N3 O5.50 S'
_cod_database_code               2212616
_cod_database_fobs_code          2212616