Propeller-shaped molecules with a thiazole hub: structural landscape and hydrazone cap mediated tunable host behavior in 4-hydrazino-1,3-thiazoles
Titus, Sarah; Sreejalekshmi, Kumaran G.; CrystEngComm 17 (2015) 5978–; doi:10.1039/C5CE01042J

data_7220898
_publ_section_title
;
 Propeller-shaped molecules with a thiazole hub: structural landscape and
 hydrazone cap mediated tunable host behavior in 4-hydrazino-1,3-thiazoles
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5978
_journal_paper_doi               10.1039/C5CE01042J
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C23 H17 Cl N4 O S, C H4 O'
_chemical_formula_sum            'C24 H21 Cl N4 O2 S'
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_chemical_name_common            BzHAT-MeOH
_chemical_name_systematic
4-benzylidenehydrazino-5-(4-chlorobenzoyl)-2-phenylaminothiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_audit_update_record
;
2015-05-29 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol-water (1:1)'
_exptl_crystal_size_max          0.250
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0421
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_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^)+(0.0457P)^2^+0.8861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3506
_reflns_number_total             4084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01042j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220896--7220900.cif.
;
_cod_database_code               7220898
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.945
_shelxl_version_number           2014-3
_shelx_res_checksum              98229