Molybdenum trioxide as a newer diversified economic catalyst for the transformation of nitroarenes to arylamine and 5-substituted-1H-tetrazole
Maurya, Anand; Patel, Upendra Kumar; Kumar, Sanjeev; Agarwal, Alka; RSC Advances 14 (2024) 29505–29517; doi:10.1039/D4RA05443A

data_7249355
_publ_section_title
;
 Molybdenum trioxide as a newer diversified economic catalyst for the
 transformation of nitroarenes to arylamine and 5-substituted-1H-tetrazole
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              29505
_journal_page_last               29517
_journal_paper_doi               10.1039/D4RA05443A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C7 H5 Br N4'
_chemical_formula_sum            'C7 H5 Br N4'
_chemical_formula_weight         112.53
_chemical_melting_point          458
_chemical_name_systematic        5-(4-bromophenyl)-2H-tetrazole
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Efflorescent
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-08-14 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.14920(10)
_cell_length_b                   19.9564(5)
_cell_length_c                   9.7232(3)
_cell_measurement_temperature    135.15
_cell_volume                     805.11(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      135.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.071
_diffrn_reflns_theta_min         4.431
_exptl_absorpt_coefficient_mu    6.521
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       Orthorhombic
_exptl_crystal_F_000             440
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0003(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0749P)^2^+0.2325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                725
_reflns_number_total             838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra05443a2.cif
_cod_data_source_block           amb-27_auto
_cod_database_code               7249355
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              82636
_shelx_hkl_checksum              63991
_olex2_submission_special_instructions 'No special instructions were received'