Diversity-oriented synthesis of imidazo[2,1-a]isoquinolines.
Mai, Shaoyu; Luo, Yixin; Huang, Xianyun; Shu, Zhenghao; Li, Bingnan; Lan, Yu; Song, Qiuling; Chemical communications (Cambridge, England) 54 (2018) 10240–10243; doi:10.1039/c8cc05390a

data_7125333
_publ_section_title
;
 Diversity-oriented synthesis of imidazo[2,1-a]isoquinolines.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10240
_journal_page_last               10243
_journal_paper_doi               10.1039/c8cc05390a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         '2(C16 H14 N2 O), H2 O'
_chemical_formula_sum            'C32 H30 N4 O3'
_chemical_formula_weight         518.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_block_doi                 10.5517/ccdc.csd.cc1p4kds
_audit_update_record
;
2017-06-01 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                100.641(16)
_cell_angle_beta                 104.19(2)
_cell_angle_gamma                113.52(2)
_cell_formula_units_Z            2
_cell_length_a                   10.711(3)
_cell_length_b                   11.136(2)
_cell_length_c                   13.512(3)
_cell_measurement_reflns_used    1208
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.2180
_cell_measurement_theta_min      3.3930
_cell_volume                     1358.4(7)
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  agilent
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.1301
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10745
_diffrn_reflns_theta_full        24.9931
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_density_diffrn    1.2678
_exptl_crystal_description       block
_exptl_crystal_F_000             548.2428
_refine_diff_density_max         0.5131
_refine_diff_density_min         -0.5141
_refine_diff_density_rms         0.1304
_refine_ls_d_res_high            0.8411
_refine_ls_d_res_low             6.6764
_refine_ls_goodness_of_fit_ref   1.1109
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.1107
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.7529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
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_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
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_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2716
_reflns_number_total             4779
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8cc05390a2.cif
_cod_data_source_block           exp_3995
_cod_original_cell_volume        1358.4(6)
_cod_database_code               7125333