Fused pyrazolo[3,4-<i>d</i>] pyrimidine nitrogen-rich salts with balanced energetic performance.
Nehe, Sagar; Ghule, Vikas D.; Dharavath, Srinivas; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2025–2029; doi:10.1039/d5dt02893k

data_7720414
_publ_section_title
;
 Fused pyrazolo[3,4-<i>d</i>] pyrimidine nitrogen-rich salts with balanced
 energetic performance.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2025
_journal_page_last               2029
_journal_paper_doi               10.1039/d5dt02893k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C19 H22 N8 O6'
_chemical_formula_sum            'C19 H22 N8 O6'
_chemical_formula_weight         458.437
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-08-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-08-25 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.380(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.810(4)
_cell_length_b                   18.242(5)
_cell_length_c                   8.351(2)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.78
_cell_volume                     2175.3(10)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9909
_diffrn_measured_fraction_theta_max 0.9909
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.9909
_diffrn_reflns_Laue_measured_fraction_max 0.9909
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30400
_diffrn_reflns_point_group_measured_fraction_full 0.9909
_diffrn_reflns_point_group_measured_fraction_max 0.9909
_diffrn_reflns_theta_full        25.0472
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.65
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0969 after correction.
The Ratio of minimum to maximum transmission is 0.6130.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       needle
_exptl_crystal_F_000             960.496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6274
_refine_diff_density_min         -0.4766
_refine_diff_density_rms         0.1281
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             7.6865
_refine_ls_goodness_of_fit_ref   1.0475
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0475
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+7.8757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                3604
_reflns_number_total             3798
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02893k2.cif
_cod_data_source_block           11jund_a
_cod_database_code               7720414
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.779(2)
 0.221(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C14(H14a,H14b), C8(H8a,H8b), C16(H16a,H16b), C10(H10a,H10b),
 C18(H18a,H18b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
3.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C11(H11a,H11b,H11c), C19(H19a,H19b,H19c)
;
_olex2_submission_special_instructions 'No special instructions were received'