Crystal structure of (1<i>S</i>,2<i>S</i>,2'<i>R</i>,3a'<i>S</i>,5<i>R</i>)-2'-[(5-bromo-1<i>H</i>-indol-3-yl)methyl]-2-isopropyl-5,5'-dimethyldihydro-2'<i>H</i>-spiro[cyclohexane-1,6'-imidazo[1,5-<i>b</i>]isoxazol]-4'(5'<i>H</i>)-one
Ghannay, Siwar; Brahmi, Jihed; Nasri, Soumaya; Aouadi, Kaïss; Jeanneau, Erwann; Msaddek, Moncef; Acta Crystallographica Section E 72 (2016) 1081–1084; doi:10.1107/S2056989016010872

data_2241755
_publ_section_title
;
 Crystal structure of
 (1<i>S</i>,2<i>S</i>,2'<i>R</i>,3a'<i>S</i>,5<i>R</i>)-2'-[(5-bromo-1<i>H</i>-indol-3-yl)methyl]-2-isopropyl-5,5'-dimethyldihydro-2'<i>H</i>-spiro[cyclohexane-1,6'-imidazo[1,5-<i>b</i>]isoxazol]-4'(5'<i>H</i>)-one
;
_journal_coeditor_code           ZS2365
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1081
_journal_page_last               1084
_journal_paper_doi               10.1107/S2056989016010872
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C24 H32 Br N3 O2'
_chemical_formula_moiety         'C24 H32 Br N3 O2'
_chemical_formula_sum            'C24 H32 Br N3 O2'
_chemical_formula_weight         474.43
_chemical_name_systematic
(1<i>S</i>,2<i>S</i>,2'<i>R</i>,3a'<i>S</i>,5<i>R</i>)-2'-[(5-Bromo-1<i>H</i>-indol-3-yl)methyl]-2-isopropyl-5,5'-dimethyldihydro-2'<i>H</i>-spiro[cyclohexane-1,6'-imidazo[1,5-<i>b</i>]isoxazol]-4'(5'<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.204(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2640(5)
_cell_length_b                   9.6480(5)
_cell_length_c                   12.0480(5)
_cell_measurement_reflns_used    8154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.998
_cell_volume                     1186.09(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>, 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini Ultra CCD'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10653
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.711
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski <i>et al.</i>, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.506
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1005 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.013(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4337
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                2924
_reflns_number_total             4337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2365sup1.cif
_cod_data_source_block           I
_cod_database_code               2241755
_cod_database_fobs_code          2241755
_shelx_hkl_checksum              63515
_shelx_res_checksum              91703