2′-Amino-5′-benzoyl-5-bromo-6′-methyl-2-oxospiro[indoline-3,4′-pyran]-3′-carbonitrile
Naghiyev, Farid N.; Hökelek, Tuncer; Khrustalev, Victor N.; Khalilov, Ali N.; Belay, Alebel N.; IUCrData 10 (2025) x250374–; doi:10.1107/S2414314625003748

data_1574634
_publ_section_title
;
 2&#x2032;-Amino-5&#x2032;-benzoyl-5-bromo-6&#x2032;-methyl-2-oxospiro[indoline-3,4&#x2032;-pyran]-3&#x2032;-carbonitrile
;
_journal_coeditor_code           HB4511
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250374
_journal_paper_doi               10.1107/S2414314625003748
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C21 H14 Br N3 O3'
_chemical_formula_moiety         'C21 H14 Br N3 O3'
_chemical_formula_sum            'C21 H14 Br N3 O3'
_chemical_formula_weight         436.26
_chemical_name_systematic
2'-Amino-5'-benzoyl-5-bromo-6'-methyl-2-oxospiro[indoline-3,4'-pyran]-3'-carbonitrile
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.593(2)
_cell_angle_beta                 104.947(2)
_cell_angle_gamma                94.357(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4809(2)
_cell_length_b                   10.5655(2)
_cell_length_c                   12.0412(3)
_cell_measurement_reflns_used    15969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.957
_cell_measurement_theta_min      4.239
_cell_volume                     905.43(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012) and PLATON (Spek,
2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'XtaLAB Synergy, Dualflex, HyPix CCD diffractometer'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23470
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.834
_diffrn_reflns_theta_min         3.848
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3833
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0797P)^2^+0.5890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                3637
_reflns_number_total             3833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4511.cif
_cod_data_source_block           I
_cod_database_code               1574634
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.671
_shelx_hkl_checksum              27746
_shelx_res_checksum              35165