(3a<i>R</i>,8b<i>R</i>)-3a,8b-Dihydroxy-2-methylsulfanyl-3-nitro-1-phenyl-1,8b-dihydroindeno[1,2-<i>b</i>]pyrrol-4(3a<i>H</i>)-one
Nagalakshmi, R. A.; Suresh, J.; Jeyachandran, V.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha; Acta Crystallographica Section E 69 (2013) o1770–o1771; doi:10.1107/S1600536813029577

data_2238863
_publ_section_title
;
 (3a<i>R</i>,8b<i>R</i>)-3a,8b-Dihydroxy-2-methylsulfanyl-3-nitro-1-phenyl-1,8b-dihydroindeno[1,2-<i>b</i>]pyrrol-4(3a<i>H</i>)-one
;
_journal_coeditor_code           HB7154
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1770
_journal_page_last               o1771
_journal_paper_doi               10.1107/S1600536813029577
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H14 N2 O5 S'
_chemical_formula_moiety         'C18 H14 N2 O5 S'
_chemical_formula_sum            'C18 H14 N2 O5 S'
_chemical_formula_weight         370.37
_chemical_name_systematic
'(3a<i>R</i>,8b<i>R</i>)-3a,8b-Dihydroxy-2-methylsulfanyl-3-nitro-1-phenyl-1,8b-dihydroindeno [1,2-<i>b</i>]pyrrol-4(3a<i>H</i>)-one'
_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                   9.6625(3)
_cell_length_b                   10.8994(2)
_cell_length_c                   15.8154(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     1665.61(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9249
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.27
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.189
_refine_ls_abs_structure_details 'Flack (1983), 000 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0557P)^2^+0.2428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                3800
_reflns_number_total             4140
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7154.cif
_cod_data_source_block           I
_cod_database_code               2238863