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_7059419
_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         'C15 H14 N2 O2'
_chemical_formula_sum            'C15 H14 N2 O2'
_chemical_formula_weight         254.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                89.143(17)
_cell_angle_beta                 79.65(2)
_cell_angle_gamma                72.548(16)
_cell_formula_units_Z            4
_cell_length_a                   7.650(3)
_cell_length_b                   11.624(5)
_cell_length_c                   15.228(9)
_cell_measurement_reflns_used    4365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.89
_cell_measurement_theta_min      3.98
_cell_volume                     1269.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        65.802
_diffrn_reflns_theta_max         65.802
_diffrn_reflns_theta_min         2.952
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,BRUKER
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             536
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: METHANOL'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0669P)^2^+0.1813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2186
_reflns_number_total             4319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04339j2.cif
_cod_data_source_block           cu_impnq_0m_a
_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.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1269.6(10)
_cod_original_formula_moiety     'C30 H28 N4 O4'
_cod_original_formula_sum        'C30 H28 N4 O4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     508.56
_cod_database_code               7059419
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              18950