3-(4-Methyl-1,3-thiazol-5-yl)-1-[1'-(4-methyl-1,3-thiazol-5-yl)-2-oxo-2,3,2',3',5',6',7',7a'-octahydro-1<i>H</i>-indole-3-spiro-3'-1<i>H</i>-pyrrolizin-2'-yl]prop-2-en-1-one
P. Ramesh; S. Murugavel; A. SubbiahPandi; R. Murugan; S. Sriman Narayanan; Acta Crystallographica Section E 63 (2007) o4106–o4107; doi:10.1107/S1600536807045072

data_2215424
_publ_section_title
3-(4-Methyl-1,3-thiazol-5-yl)-1-[1'-(4-methyl-1,3-thiazol-5-yl)-2-oxo-2,3,2',3',5',6',7',7a'-octahydro-1<i>H</i>-indole-3-spiro-3'-1<i>H</i>-pyrrolizin-2'-yl]prop-2-en-1-one
_journal_coeditor_code           CI2460
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4106
_journal_page_last               o4107
_journal_paper_doi               10.1107/S1600536807045072
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H24 N4 O2 S2'
_chemical_formula_moiety         'C25 H24 N4 O2 S2'
_chemical_formula_sum            'C25 H24 N4 O2 S2'
_chemical_formula_weight         476.60
_chemical_name_common
;
1,3-Dihydroindole-2-one spiro [3.2']- (2E)-3-(4-methyl-1,
3-thiazole-5-yl)-1-[1-(4-methyl-1,3-thiazol-5-yl)hexahydro-
1H-pyrrolizin-2-yl]prop-2-en-1-one
;
_chemical_name_systematic
;
3-(4-methyl-1,3-thiazol-5-yl)-1-[1'-(4-methyl-1,3-thiazol-5-yl)-2-oxo-
2,3,2',3',5',6',7',7a'-octahydro-1H-indole-
3-spiro-3'-1H-pyrrolizin-2'-yl]prop-2-en-1-one
;
_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                 95.2720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8362(3)
_cell_length_b                   9.0056(2)
_cell_length_c                   24.7698(5)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.0
_cell_volume                     2406.97(10)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\w 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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29274
_diffrn_reflns_theta_full        29.79
_diffrn_reflns_theta_max         29.79
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.9857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                4872
_reflns_number_total             6839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2460.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215424
_cod_database_fobs_code          2215424