Crystal structure of 4-methyl-<i>N</i>-{(<i>E</i>)-methyl[(3a<i>R</i>,8a<i>S</i>)-2-oxo-3,3a,8,8a-tetrahydro-2<i>H</i>-indeno[1,2-<i>d</i>][1,3]oxazol-3-yl]-λ^4^-sulfanylidene}benzenesulfonamide
Pereira, Patrícia A.; Noll, Bruce C.; Oliver, Allen G.; Silveira, Gustavo P.; Acta Crystallographica Section E 71 (2015) o1097–o1098; doi:10.1107/S2056989015024779

data_2241515
_publ_section_title
;
 Crystal structure of
 4-methyl-<i>N</i>-{(<i>E</i>)-methyl[(3a<i>R</i>,8a<i>S</i>)-2-oxo-3,3a,8,8a-tetrahydro-2<i>H</i>-indeno[1,2-<i>d</i>][1,3]oxazol-3-yl]-\l^4^-sulfanylidene}benzenesulfonamide
;
_journal_coeditor_code           NK2234
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1097
_journal_page_last               o1098
_journal_paper_doi               10.1107/S2056989015024779
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H18 N2 O4 S2'
_chemical_formula_moiety         'C18 H18 N2 O4 S2'
_chemical_formula_sum            'C18 H18 N2 O4 S2'
_chemical_formula_weight         390.46
_chemical_name_systematic
;
4-Methyl-<i>N</i>-{(<i>E</i>)-methyl[(3a<i>R</i>,8a<i>S</i>)-2-oxo-\
3,3a,8,8a-tetrahydro-2<i>H</i>-indeno[1,2-<i>d</i>][1,3]oxazol-3-yl]-\
\l^4^-sulfanylidene}benzenesulfonamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.88410(10)
_cell_length_b                   12.2326(2)
_cell_length_c                   20.1911(4)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.15
_cell_measurement_theta_min      4.22
_cell_volume                     1700.30(5)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2007)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
<i>XCIF</i> (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.525
_diffrn_reflns_theta_min         4.226
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.340
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.355
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1183 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.052(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.5066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                2984
_reflns_number_total             3004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nk2234sup1.cif
_cod_data_source_block           I
_cod_database_code               2241515
_cod_database_fobs_code          2241515
_shelx_estimated_absorpt_t_min   0.357
_shelx_estimated_absorpt_t_max   0.420
_shelx_hkl_checksum              43743
_shelx_res_checksum              77793