Synthesis and biological activity of imidazole based 1,4-naphthoquinones
Choudhari, Dinkar; Salunke-Gawali, Sunita; Chakravarty, Debamitra; Shaikh, Samir R.; Lande, Dipali N.; Gejji, Shridhar P.; Rao, Pradeep Kumar; Satpute, Surekha; Puranik, Vedavati G.; Gonnade, Rajesh; New Journal of Chemistry 44 (2020) 6889–6901; doi:10.1039/C9NJ04339J

data_7059416
_publ_section_title
;
 Synthesis and biological activity of imidazole based 1,4-naphthoquinones
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6889
_journal_page_last               6901
_journal_paper_doi               10.1039/C9NJ04339J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C14 H12 N2 O2'
_chemical_formula_sum            'C14 H12 N2 O2'
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_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-05 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      36.37
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_cell_volume                     1138.78(7)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            RED
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_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             504
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: METHANOL'
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0434P)^2^+0.8241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2511
_reflns_number_total             2731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04339j2.cif
_cod_data_source_block           mo_IMENQ_0m
_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/rss-feeds/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 

 Adding full bibliography for 7059413--7059419.cif.

 Adding full bibliography for 7059413--7059419.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059416
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              43767