Crystal structures and Hirshfeld surface analyses of two new tetrakis-substituted pyrazines and a degredation product
Tesouro Vallina, Ana; Stoeckli-Evans, Helen; Acta Crystallographica Section E 76 (2020) 404–409; doi:10.1107/S2056989020002133

data_2243296
_publ_section_title
;
 Crystal structures and Hirshfeld surface analyses of two new
 tetrakis-substituted pyrazines and a degredation product
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              404
_journal_page_last               409
_journal_paper_doi               10.1107/S2056989020002133
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C28 H29 N5'
_chemical_formula_moiety         'C28 H29 N5'
_chemical_formula_sum            'C28 H29 N5'
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_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-[(6-Phenyl-6,7-dihydro-5<i>H</i>-pyrrolo[3,4-\
<i>b</i>]pyrazine-2,3-diyl)bis(methylene)]bis(<i>N</i>-methylaniline)
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
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_cell_length_c                   14.3948(16)
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;
CELL in IPDS-I (Stoe & Cie, 2004)
;
_computing_data_collection
;
EXPOSE in IPDS-I (Stoe & Cie, 2004)
;
_computing_data_reduction
;
INTEGRATE in IPDS-I (Stoe & Cie, 2004)
;
_computing_molecular_graphics
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Mercury (Macrae <i>et al.</i>,  2020)
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;
<i>SHELXL2018/3</i> (Sheldrick, 2015), PLATON (Spek, 2020) and
publcif (Westrip, 2010)
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<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       '1 circle goniometer'
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -17
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_exptl_crystal_colour            'pale yellow'
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_exptl_crystal_description       'hexagonal plate'
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_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.124
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(<i>SHELXL2018/3</i>; Sheldrick, 2015)
;
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_refine_ls_R_factor_all          0.1221
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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^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           III
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_cod_database_fobs_code          2243296
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              41588
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