1-[(1-{[(1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>R</i>,9<i>S</i>)-4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1<i>H</i>-indole-2,3-dione
Qachchachi, Fatima-Zahrae; Mague, Joel T.; Kandri Rodi, Youssef; Haoudi, Amal; Ben-Tama, Abdeslem; Essassi, El Mokhtar; IUCrData 2 (2017) x170670–; doi:10.1107/S2414314617006708

data_1546708
_publ_section_title
;
 1-[(1-{[(1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>R</i>,9<i>S</i>)-4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1<i>H</i>-indole-2,3-dione
;
_journal_coeditor_code           BT4048
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170670
_journal_paper_doi               10.1107/S2414314617006708
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C23 H26 N4 O7'
_chemical_formula_moiety         'C23 H26 N4 O7'
_chemical_formula_sum            'C23 H26 N4 O7'
_chemical_formula_weight         470.48
_chemical_name_systematic
1-[(1-{[(1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>R</i>,9<i>S</i>)-4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1<i>H</i>-indole-2,3-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.8470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.6622(8)
_cell_length_b                   8.7731(3)
_cell_length_c                   10.3928(3)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.4847
_cell_measurement_theta_min      3.5196
_cell_volume                     2289.96(13)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13935
_diffrn_reflns_theta_full        72.450
_diffrn_reflns_theta_max         72.477
_diffrn_reflns_theta_min         3.519
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.124
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1738 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_coef       0.00122(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0367P)^2^+0.4737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                4142
_reflns_number_total             4250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4048sup1.cif
_cod_data_source_block           I
_cod_database_code               1546708
_cod_database_fobs_code          1546708
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.924
_shelx_hkl_checksum              67558
_shelx_res_checksum              28430