Structural verification of a tetrahydrotetrazole compound
Breton, Gary W.; Hahn, Lauren A.; Martin, Kenneth L.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619010210

data_2021739
_publ_section_title
;
 Structural verification of a tetrahydrotetrazole compound
;
_journal_coeditor_code           UK3181
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619010210
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C25 H30 N4 O4'
_chemical_formula_moiety         'C25 H30 N4 O4'
_chemical_formula_sum            'C25 H30 N4 O4'
_chemical_formula_weight         450.53
_chemical_melting_point          369
_chemical_name_common            'Tetrahydrotetrazole 5'
_chemical_name_systematic
;1,2-Di-<i>tert</i>-butyl
3-phenyl-1<i>H</i>,2<i>H</i>,3<i>H</i>,10b<i>H</i>-[1,2,3,4]tetrazolo[5,1-<i>a</i>]isoquinoline-1,2-dicarboxylate
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_b                   10.882(2)
_cell_length_c                   23.583(5)
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;
CrysAlis PRO (Rigaku OD, 2018)
;
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CrysAlis PRO (Rigaku OD, 2018)
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CrysAlis PRO (Rigaku OD, 2018)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2017 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
;
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;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.329
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_refine_ls_number_reflns         24326
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.2083P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.1098
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_reflns_number_gt                19422
_reflns_number_total             24326
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_original_cell_volume        2365.7(8)
_cod_database_code               2021739
_cod_database_fobs_code          2021739
_shelx_hkl_checksum              50145
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