Synthesis and evaluation of chiral β-amino acid-based low-molecular-weight organogelators possessing a methyl/trifluoromethyl side chain
Kodama, Koichi; Kawamata, Ryuta; Hirose, Takuji; New Journal of Chemistry 43 (2019) 2882–; doi:10.1039/C8NJ05668D

data_7058036
_publ_section_title
;
 Synthesis and evaluation of chiral \b-amino acid-based
 low-molecular-weight organogelators possessing a methyl/trifluoromethyl
 side chain
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2882
_journal_paper_doi               10.1039/C8NJ05668D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C11 H21 N O3'
_chemical_formula_weight         215.29
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-09-01 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.963(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
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_computing_data_collection       'Bruker APEX2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.537
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.330
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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^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1618
_reflns_number_total             2084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05668d2.cif
_cod_data_source_block           C6-beta-alanine-needle
_cod_depositor_comments
'Adding full bibliography for 7058036--7058038.cif.'
_cod_original_cell_volume        1195.5(4)
_cod_database_code               7058036
_shelx_estimated_absorpt_t_min   0.972
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_shelxl_version_number           2013-4
_shelx_res_checksum              77606
_shelx_hkl_checksum              53341