An Efficient and Facile Method for the Synthesis of Benzimidazoisoquinoline Derivatives via a Multicomponent Reaction.
Liao, Wen-Li; Li, Shi-Qiang; Wang, Jun; Zhang, Zhi-Yu; Yang, Zhi-Wei; Xu, Di; Xu, Chuan; Lan, Hai-Tao; Chen, Zhong-Zhu; Xu, Zhi-Gang; ACS combinatorial science 18 (2016) 65–69; doi:10.1021/acscombsci.5b00145

data_4513733
_publ_section_title
;
 An Efficient and Facile Method for the Synthesis of
 Benzimidazoisoquinoline Derivatives via a Multicomponent Reaction.
;
_journal_issue                   1
_journal_name_full               'ACS combinatorial science'
_journal_page_first              65
_journal_page_last               69
_journal_paper_doi               10.1021/acscombsci.5b00145
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C29 H21 N3 O2'
_chemical_formula_sum            'C29 H21 N3 O2'
_chemical_formula_weight         443.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
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Olex2 1.2
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_cell_angle_alpha                67.874(7)
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_cell_measurement_reflns_used    2935
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.5930
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_diffrn_orient_matrix_UB_33      -0.0056155000
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_min         3.017
_diffrn_source                   'Enhance (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0839
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0299P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
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_cod_data_source_block           141217_s3_xzg_m
_cod_depositor_comments          'Adding full bibliography for 4513733.cif.'
_cod_original_cell_volume        1111.99(17)
_cod_database_code               4513733
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_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C15(H15), C3(H3), C20(H20), C25(H25), C12(H12), C14(H14), C27(H27),
 C29(H29), C18(H18), C26(H26), C6(H6), C2(H2), C13(H13), C17(H17), C21(H21),
 C28(H28), C1(H1A), C16(H16)
;
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