4,4-Dimethyl-2-phenyl-4,5-dihydropyrrolo[2,3,4-kl]acridin-1(2H)-one
Islam, Izarul; Kanti Roy, Pijush; Zangrando, Ennio; Gopal Karmaker, Pran; Nath Roy, Harendra; IUCrData 10 (2025) x250361–; doi:10.1107/S241431462500361X

data_1574504
_publ_section_title
;
 4,4-Dimethyl-2-phenyl-4,5-dihydropyrrolo[2,3,4-kl]acridin-1(2H)-one
;
_journal_coeditor_code           HB4513
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x250361
_journal_paper_doi               10.1107/S241431462500361X
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C22 H18 N2 O'
_chemical_formula_moiety         'C22 H18 N2 O'
_chemical_formula_sum            'C22 H18 N2 O'
_chemical_formula_weight         326.38
_chemical_name_common
4,4-Dimethyl-2-phenyl-4,5-dihydropyrrolo[2,3,4-<i>kl</i>]acridin-1(2<i>H</i>)-one
_chemical_name_systematic
11,11-Dimethyl-14-phenyl-8,14-diazatetracyclo[7.6.1.0^2,7^.0^13,16^]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                99.833(14)
_cell_angle_beta                 107.559(14)
_cell_angle_gamma                106.866(14)
_cell_formula_units_Z            2
_cell_length_a                   9.430(3)
_cell_length_b                   9.997(4)
_cell_length_c                   10.203(4)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.22
_cell_volume                     841.7(6)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22780
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.183
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0778P)^2^+0.0906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                3047
_reflns_number_total             3806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4513.cif
_cod_data_source_block           I
_cod_original_cell_volume        841.8(6)
_cod_database_code               1574504
_shelx_hkl_checksum              66329
_shelx_res_checksum              79986