A novel hexahydroquinazolin-2-amine-based fluorescence sensor for Cu2+ from isolongifolanone and its biological applications
Wang, Zhonglong; Yang, Jinlai; Yang, Yiqin; Fang, Hua; Xu, Xu; Rui, Jian; Su, Fan; Xu, Haijun; Wang, Shifa; RSC Adv. 7 (2017) 33263–; doi:10.1039/C7RA04484D

data_7228611
_publ_section_title
;
 A novel hexahydroquinazolin-2-amine-based fluorescence sensor for Cu2+
 from isolongifolanone and its biological applications
;
_journal_issue                   53
_journal_name_full               'RSC Adv.'
_journal_page_first              33263
_journal_paper_doi               10.1039/C7RA04484D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C22 H28 N4 O0'
_chemical_formula_weight         348.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-01 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.695(2)
_cell_angle_beta                 93.482(2)
_cell_angle_gamma                97.522(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6253(3)
_cell_length_b                   10.0149(4)
_cell_length_c                   12.9039(5)
_cell_measurement_temperature    140(2)
_cell_volume                     969.41(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24230
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             376
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.1791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                2242
_reflns_number_total             3808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra04484d2.cif
_cod_data_source_block           xhj
_cod_database_code               7228611