Synthesis and crystal structures of three Schiff bases derived from 3-formylacetylacetone and benzyl-, tert-butyl- and (S)-methylbenzylamine
Halz, Jan Henrik; Hentsch, Andreas; Wagner, Christoph; Merzweiler, Kurt; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S205698902300587X

data_2022813
_publ_section_title
;
 Synthesis and crystal structures of three Schiff bases derived from
 3-formylacetylacetone and benzyl-, tert-butyl- and (S)-methylbenzylamine
;
_journal_coeditor_code           WM5685
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902300587X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C10 H17 N O2'
_chemical_formula_moiety         'C10 H17 N O2'
_chemical_formula_sum            'C10 H17 N O2'
_chemical_formula_weight         183.24
_chemical_name_systematic
;
3-[(<i>tert</i>-Butylamino)methylidene]pentan-2,4-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 108.171(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8226(7)
_cell_length_b                   9.8323(6)
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_cell_measurement_reflns_used    2011
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      3.74
_cell_volume                     1034.16(13)
_computing_cell_refinement
;
X-Area Recipe (Stoe, 2015)
;
_computing_data_collection
;
X-Area WinXpose (Stoe, 2016)
;
_computing_data_reduction
;
X-Area (Stoe, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2019)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_max         29.142
_diffrn_reflns_theta_min         2.813
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.136
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_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0562P)^2^+0.1178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                2126
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5685sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1034.16(12)
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_estimated_absorpt_t_max   0.983
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_cod_database_fobs_code 2022813