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_7220900
_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_formula_moiety         'C22 H22 N4 O S'
_chemical_formula_sum            'C22 H22 N4 O S'
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_chemical_name_common            CyHAT
_chemical_name_systematic
5-benzoyl-4-cyclohexylidenehydrazino-2-phenylaminothiazole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-29 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                102.66(3)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.972
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;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16490
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.350
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_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_process_details
;
R. H. Blessing Acta Crystallogr., Sect. A, 1995, 51, 33-38
;
_exptl_crystal_colour            Yellow
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_exptl_crystal_description       Acicular
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol-water (1:1)'
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_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0268P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1748
_reflns_number_total             8003
_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 'Empirical' changed to
'empirical' 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               7220900
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2013-4
_shelx_res_checksum              49702