Enantiopure chiroptical probes for circular dichroism and absorbance based detection of nerve gas simulants.
Debnath, Snehasish; Chatterjee, Pabitra B.; Chemical communications (Cambridge, England) 58 (2022) 9006–9009; doi:10.1039/d2cc03392e

data_7130654
_publ_section_title
;
 Enantiopure chiroptical probes for circular dichroism and absorbance
 based detection of nerve gas simulants.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9006
_journal_page_last               9009
_journal_paper_doi               10.1039/d2cc03392e
_journal_volume                  58
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C26 H31 N O3, C2 H3 N, 0.5(H2 O)'
_chemical_formula_sum            'C28 H35 N2 O3.5'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2022-07-06 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.256(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4889(7)
_cell_length_b                   7.0833(4)
_cell_length_c                   28.1105(16)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.25
_cell_volume                     2482.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_source                   'MICRO FOCUS TUBE'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7457
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
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_exptl_crystal_description       rod
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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^)+(0.0836P)^2^+0.5060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                9268
_reflns_number_total             9753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03392e5.cif
_cod_data_source_block           rgpb427
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H70 N4 O7'
_cod_original_formula_weight         911.16
_cod_original_formula_moiety         '2(C26 H31 N O3), 2(C2 H3 N), H2 O'
_cod_original_formula_units_Z            2
_cod_database_code               7130654
_shelx_res_checksum              92044
_shelx_hkl_checksum              13784