Methyl 1-[(6-meth-oxy-5-methyl-pyrimidin-4-yl)meth-yl]-1<i>H</i>-benzo[<i>d</i>]imidazole-7-carboxyl-ate: a combined X-ray and DFT study.
Richter, Adrian; Goddard, Richard; Schönefeld, Roy; Imming, Peter; Seidel, Rüdiger W; IUCrData 8 (2023) x230025–; doi:10.1107/S2414314623000251

data_1569779
_publ_section_title
;
 Methyl
 1-[(6-meth-oxy-5-methyl-pyrimidin-4-yl)meth-yl]-1<i>H</i>-benzo[<i>d</i>]imidazole-7-carboxyl-ate:
 a combined X-ray and DFT study.
;
_journal_coeditor_code           BT4130
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x230025
_journal_paper_doi               10.1107/S2414314623000251
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C16 H16 N4 O3'
_chemical_formula_moiety         'C16 H16 N4 O3'
_chemical_formula_sum            'C16 H16 N4 O3'
_chemical_formula_weight         312.331
_chemical_name_systematic
'Methyl 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1<i>H</i>-benzo[<i>d</i>]imidazole-7-carboxylate'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
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_cell_length_b                   4.7862(3)
_cell_length_c                   32.764(2)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX4 (Bruker, 2017)
;
_computing_data_reduction
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SAINT (Bruker, 2004)
;
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DIAMOND (Brandenburg, 2018) and Mercury (Macrae <i>et al.</i>,
2020)
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publCIF (Westrip, 2010)
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<i>olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
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_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
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_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec multilayer optics'
_diffrn_radiation_source         'I\mS DIAMOND'
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_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -53
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
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_exptl_crystal_size_mid          0.095
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0015P)^2^+0.4692P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>=2u(I)
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_cod_original_cell_volume        1461.28(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569779