Crystal structures of (12<i>E</i>)-12-(4-benzyl-idene)-7,7,16-trimethyl-3-(4-methyl-phen-yl)-1-oxa-16-aza-tetra-cyclo-[11.2.1.0<sup>2,11</sup>.0<sup>4,9</sup>]hexa-deca-2(11),4(9)-dien-5-one and (12<i>E</i>)-12-(4-bromo-benzyl-idene)-73-(4-bromo-phen-yl)-,7,16-trimethyl-10-oxa-16-aza-tetra-cyclo-[11.2.1.0<sup>2,11</sup>.0<sup>4,9</sup>]hexa-deca-2(11),4(9)-dien-5-one.
Meenatchi, C. Selva; Vishnupriya, R.; Suresh, J.; Rubina, S. Raja; Selvanayagam, S.; Bhandari, S. R.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 392–396; doi:10.1107/S205698902300275X

data_2022726
_publ_section_title
;
 Crystal structures of
 (12<i>E</i>)-12-(4-benzyl-idene)-7,7,16-trimethyl-3-(4-methyl-phen-yl)-1-oxa-16-aza-tetra-cyclo-[11.2.1.0<sup>2,11</sup>.0<sup>4,9</sup>]hexa-deca-2(11),4(9)-dien-5-one
 and
 (12<i>E</i>)-12-(4-bromo-benzyl-idene)-73-(4-bromo-phen-yl)-,7,16-trimethyl-10-oxa-16-aza-tetra-cyclo-[11.2.1.0<sup>2,11</sup>.0<sup>4,9</sup>]hexa-deca-2(11),4(9)-dien-5-one.
;
_journal_coeditor_code           ZN2026
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              392
_journal_page_last               396
_journal_paper_doi               10.1107/S205698902300275X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C30 H29 Br2 N O2'
_chemical_formula_moiety         'C30 H29 Br2 N O2'
_chemical_formula_sum            'C30 H29 Br2 N O2'
_chemical_formula_weight         595.36
_chemical_name_systematic
(12<i>E</i>)-12-(4-Bromobenzylidene)-73-(4-bromophenyl)-,7,16-trimethyl-10-oxa-16-azatetracyclo[11.2.1.0^2,11^.0^4,9^]hexadeca-2(11),4(9)-dien-5-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.312(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.051(3)
_cell_length_b                   9.7793(17)
_cell_length_c                   17.005(3)
_cell_measurement_reflns_used    102112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     2653.1(8)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            133143
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         3.332
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.712
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+2.2350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                4933
_reflns_number_total             6556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2026sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2022725--2022726.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022726
_cod_database_fobs_code          2022726
_shelx_hkl_checksum              14340
_shelx_res_checksum              79352