Crystal structure of a bis-4-aza-tetra-cyclo[5.3.2.0<sup>2,6</sup>.0<sup>8,10</sup>]dodec-11-ene-3,5-dione compound.
Jiang, Christina Yu; Staples, Richard J.; Biros, Shannon M.; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 425–428; doi:10.1107/S2056989025003500

data_2023482
_publ_section_title
;
 Crystal structure of a
 bis-4-aza-tetra-cyclo[5.3.2.0<sup>2,6</sup>.0<sup>8,10</sup>]dodec-11-ene-3,5-dione
 compound.
;
_journal_coeditor_code           NY2012
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              425
_journal_page_last               428
_journal_paper_doi               10.1107/S2056989025003500
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C30 H28 N2 O4'
_chemical_formula_moiety         'C30 H28 N2 O4'
_chemical_formula_sum            'C30 H28 N2 O4'
_chemical_formula_weight         480.54
_chemical_name_systematic
4-({3-[(3,5-Dioxo-4-azatetracyclo[5.3.2.0^2,6^.0^8,10^]dodec-11-en-4-yl)methyl]phenyl}methyl)-4-azatetracyclo[5.3.2.0^2,6^.0^8,10^]dodec-11-ene-3,5-dione
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.26039(13)
_cell_length_b                   12.26667(15)
_cell_length_c                   33.0963(3)
_cell_measurement_reflns_used    15558
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.2210
_cell_measurement_theta_min      2.6620
_cell_volume                     4571.51(9)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.104a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.104a (Rigaku OD, 2024)
;
_computing_data_reduction
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CrysAlisPro 1.171.43.104a (Rigaku OD, 2024)
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_computing_molecular_graphics
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CrystalMaker (Palmer, 2007)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009; Bourhis <i>et al.</i>,
2015)
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_computing_structure_refinement
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<i>SHELXL2019/2</i> (Sheldrick, 2015b)
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_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32235
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.028
_diffrn_reflns_theta_min         2.670
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0560P)^2^+1.9036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                4324
_reflns_number_total             4946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ny2012.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023482.cif.'
_cod_database_code               2023482
_shelx_hkl_checksum              57454
_shelx_res_checksum              57160