Crystal structures of two different multi-component crystals consisting of 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline and fumaric acid
Shibata, Hiroki; Sakon, Aya; Takata, Noriyuki; Takiyama, Hiroshi; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1146–1150; doi:10.1107/S2056989024009794

data_2023285
_publ_section_title
;
 Crystal structures of two different multi-component crystals consisting
 of 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline and fumaric acid
;
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1146
_journal_page_last               1150
_journal_paper_doi               10.1107/S2056989024009794
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C20 H22 N O4, 1.5 C4 H4 O4'
_chemical_formula_moiety         'C20 H22 N O4, C4 H4 O4, 0.5(C4 H2 O4)'
_chemical_formula_sum            'C26 H27 N O10'
_chemical_formula_weight         513.48
_chemical_name_systematic
;
[1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline--fumaric acid (1/1.5)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
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;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
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CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
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CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2019/2</i> (Sheldrick, 2015b)
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<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_max 0.986
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'XtaLAB Synergy, Single source at home/near, HyPix3000'
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_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0420
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_diffrn_reflns_limit_h_min       -11
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;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light colourless'
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_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.389
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
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_refine_ls_number_parameters     382
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0609P)^2^+0.4100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                3457
_reflns_number_total             4366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ox2007.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2023284--2023285.cif.'
_cod_original_cell_volume        1213.87(6)
_cod_database_code               2023285
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