Synthesis, photophysical and electrochemical properties of donor–acceptor type hydrazinyl thiazolyl coumarins
Godugu, Kumar; Gundala, Thrivikram Reddy; Bodapati, Ramakrishna; Yadala, Venkata Divya Sri; Loka, Subramanyam Sarma; Nallagondu, Chinna Gangi Reddy; New Journal of Chemistry 44 (2020) 7007–7016; doi:10.1039/D0NJ00082E

data_7059453
_publ_section_title
;
 Synthesis, photophysical and electrochemical properties of
 donor--acceptor type hydrazinyl thiazolyl coumarins
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7007
_journal_page_last               7016
_journal_paper_doi               10.1039/D0NJ00082E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C20 H15 N3 O3 S'
_chemical_formula_sum            'C20 H15 N3 O3 S'
_chemical_formula_weight         377.41
_chemical_melting_point          514.6(5)
_chemical_name_systematic
(E)-3-(2-(2-(4-methoxybenzylidene)hydrazinyl)thiazol-4-yl)-2H-chromen-2-one
_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_date             2019-09-03
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2019-09-10 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.387(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1185(7)
_cell_length_b                   20.3561(7)
_cell_length_c                   14.7486(10)
_cell_measurement_reflns_used    6263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5060
_cell_measurement_theta_min      2.2720
_cell_volume                     3558.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33901
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.988
_exptl_absorpt_coefficient_mu    0.209
_exptl_crystal_colour            golden-yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol and few drops of DMSO'
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.0878
_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^)+(0.1475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2624
_reflns_number_total             6260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00082e2.cif
_cod_data_source_block           skd19a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '241-242 \%C' was changed
to '514.6(5)' -- it was converted from degrees Celsius (C) to kelvins
(K), the average value was taken and precision was estimated.

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

 Adding full bibliography for 7059453.cif.

 Adding full bibliography for 7059453.cif.
;
_cod_database_code               7059453
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2), C28(H28), C15(H15), C35(H35), C8(H8), C38(H38), C33(H33),
 C39(H39), C18(H18), C36(H36), C23(H23), C13(H13), C16(H16), C19(H19), C3(H3),
 C24(H24), C31(H31), C6(H6), C26(H26), C4(H4), C25(H25), C5(H5A), C11(H11)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              49103
_olex2_submission_special_instructions 'No special instructions were received'