A novel fluorescent probe with a pyrazolo[4,3-c]quinoline core selectively recognizes c-MYC promoter G-quadruplexes
Mohamed, Hany I.; Gao, Chao; Gui, Zhikun; Song, Zibing; Wei, Dengguo; New Journal of Chemistry 46 (2022) 8619–8625; doi:10.1039/D1NJ00098E

data_7061445
_publ_section_title
;
 A novel fluorescent probe with a pyrazolo[4,3-c]quinoline core
 selectively recognizes c-MYC promoter G-quadruplexes
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8619
_journal_page_last               8625
_journal_paper_doi               10.1039/D1NJ00098E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C27H21N3O6, H2O'
_chemical_formula_sum            'C27 H23 N3 O7'
_chemical_formula_weight         501.48
_chemical_name_systematic        4
_chemical_properties_physical    Hygroscopic,Heat-sensitive
_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     direct
_audit_creation_date             2019-10-29
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2019-12-04 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                83.397(8)
_cell_angle_beta                 68.133(5)
_cell_angle_gamma                75.000(6)
_cell_formula_units_Z            2
_cell_length_a                   9.752(4)
_cell_length_b                   11.226(5)
_cell_length_c                   12.651(6)
_cell_measurement_reflns_used    5019
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.38
_cell_measurement_theta_min      2.31
_cell_volume                     1241.3(10)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8306
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.735
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4311
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0539
_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^)+(0.1003P)^2^+0.5254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3213
_reflns_number_total             4311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00098e2.cif
_cod_data_source_block           y
_cod_depositor_comments          'Adding full bibliography for 7061445.cif.'
_cod_original_cell_volume        1241.2(9)
_cod_original_formula_sum        C27H23N3O7
_cod_database_code               7061445
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.971
_olex2_refinement_description
; 
1. 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, All O(H,H) groups 
2. Restrained distances 
 C1-O1 \\sim C1A-O1A 
 with sigma of 0.02 
 C3-O1 \\sim C3-O1A 
 with sigma of 0.02 
 C1-C3 \\sim C1A-C3 
 with sigma of 0.04 
 C4-O2 \\sim C4-O2A 
 with sigma of 0.02 
 O2-C2 \\sim O2A-C2A 
 with sigma of 0.02 
 C4-C2 \\sim C4-C2A 
 with sigma of 0.04 
3. Uiso/Uaniso restraints and constraints 
Uanis(C2) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
Uanis(C1) = Uanis(C1A) 
Uanis(O1) = Uanis(O1A) 
Uanis(O2) = Uanis(O2A) 
4. Others 
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(O1A)=1-FVAR(1) 
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(O1)=FVAR(1) 
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(O2A)=1-FVAR(2) 
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(O2)=FVAR(2) 
5.a Free rotating group: 
 O7(H7A,H7B) 
5.b Secondary CH2 refined with riding coordinates: 
 C9(H9A,H9B), C10(H10A,H10B), C27(H27A,H27B) 
5.c Aromatic/amide H refined with riding coordinates: 
 C5(H5), C7(H7), C8(H8), C12(H12), C15(H15), C19(H19), C22(H22), C23(H23), 
 C26(H26) 
5.d Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC) 
;
_shelx_res_checksum              37950
_shelx_hkl_checksum              61761
_olex2_submission_special_instructions 'No special instructions were received'