Chiral <i>versus</i> achiral crystal structures of 4-benzyl-1<i>H</i>-pyrazole and its 3,5-di-amino derivative.
Hayward, Emily R.; Zeller, Matthias; Mezei, Gellert; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 800–805; doi:10.1107/S2056989024006182

data_2023183
_publ_section_title
;
 Chiral <i>versus</i> achiral crystal structures of
 4-benzyl-1<i>H</i>-pyrazole and its 3,5-di-amino derivative.
;
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              800
_journal_page_last               805
_journal_paper_doi               10.1107/S2056989024006182
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C10 H12 N4'
_chemical_formula_moiety         'C10 H12 N4'
_chemical_formula_sum            'C10 H12 N4'
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_chemical_name_systematic
;
3,5-Diamino-4-benzyl-1<i>H</i>-pyrazole
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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;
SAINT V8.40B (Bruker, 2020)
;
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;
APEX5 v2023.9-2 (Bruker, 2023)
;
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;
SAINT V8.40B (Bruker, 2020)
;
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'<i>CrystalMaker</i> (CrystalMaker Software, 2003)'
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;
<i>SHELXL2019/2</i> (Sheldrick, 2015b),
<i>ShelXle</i> Rev1613 (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'HELIOS multilayer Montel optics'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0524
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         79.784
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_diffrn_source                   'I-mu-S 3.0 microsource X-ray tube'
_diffrn_source_current           '1.1 mA'
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_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
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_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0335P)^2^+0.2938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0952
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2023182--2023183.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023183
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_checksum              82258
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