Probing the catalytic activity of highly efficient sulfonic acid fabricated cobalt ferrite magnetic nanoparticles for the clean and scalable synthesis of dihydro, spiro and bis quinazolinones
Yadav, Priyanka; Awasthi, Satish K.; New Journal of Chemistry 45 (2021) 15928–15941; doi:10.1039/D1NJ01149A

data_7060861
_publ_section_title
;
 Probing the catalytic activity of highly efficient sulfonic acid
 fabricated cobalt ferrite magnetic nanoparticles for the clean and
 scalable synthesis of dihydro, spiro and bis quinazolinones
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15928
_journal_page_last               15941
_journal_paper_doi               10.1039/D1NJ01149A
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C14 H18 N2 O'
_chemical_formula_sum            'C14 H18 N2 O'
_chemical_formula_weight         230.31
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-10 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.223(8)
_cell_length_b                   11.333(12)
_cell_length_c                   21.64(2)
_cell_volume                     2507(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      119.98
_diffrn_measured_fraction_theta_full 0.4960
_diffrn_measured_fraction_theta_max 0.4960
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2383
_diffrn_reflns_av_unetI/netI     0.1422
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12964
_diffrn_reflns_theta_full        28.4091
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.2218
_exptl_crystal_F_000             994.3978
_refine_diff_density_max         0.4939
_refine_diff_density_min         -0.6454
_refine_diff_density_rms         0.1179
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -8.2(4)
_refine_ls_d_res_high            0.7469
_refine_ls_d_res_low             9.2431
_refine_ls_goodness_of_fit_ref   1.3427
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    242
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         12500
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.3427
_refine_ls_R_factor_all          0.2422
_refine_ls_R_factor_gt           0.1484
_refine_ls_shift/su_max          1.7956
_refine_ls_shift/su_mean         0.3486
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3604
_refine_ls_wR_factor_ref         0.4592
_reflns_Friedel_coverage         0.183
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              -28
_reflns_number_gt                5908
_reflns_number_total             12500
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj01149a2.cif
_cod_data_source_block           qc33_1_01a
_cod_depositor_comments
;
Adding full bibliography for 7060860--7060861.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.24 H2.92 N0.32 O0.16'
_cod_original_formula_weight         36.89
_cod_original_formula_moiety         '0.12(C14 H18 N2 O), 0.04(C14 H19 N2 O)'
_cod_original_formula_units_Z            50
_cod_original_sg_symbol_Hall     ' P 1'
_cod_database_code               7060861
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N11(H11), N16(H16), N5(H5), N6(H6), N10(H10), N14(H14), N2(H2)
2.b Ternary CH refined with riding coordinates:
 C10(H10a), C01U(H01U), C026(H026), C02Z(H8aa), C035(H035), C03H(H03v),
 C03I(H5ba), C03N(H03N)
2.c Secondary CH2 refined with riding coordinates:
 N12(H12a,H12b), C5(H5a,H5b), C6(H6a,H6b), C18(H18a,H18b), C20(H20a,H20b),
 C01D(H01f,H01g), C01F(H01h,H01i), N8(H8a,H8b), C01I(H01a,H01b), C01K(H01o,
 H01p), C01Q(H01q,H01r), C01R(H01c,H01d), C020(H02t,H02u), C025(H4aa,H),
 C027(H02a,H02b), C028(H5aa,Ha), C02D(H6aa,Hb), C02E(H02w,H02z), C02I(H7aa,Hc),
 C02K(H02h,H02i), C02M(H02n,H02o), C02N(H02c,H02d), C02O(H02e,H02f), C02Q(H02q,
 H02r), C02U(H02k,H02l), C031(H03a,H03b), C032(H03f,H03g), C033(H1aa,Hd),
 C034(H3ba,He), C038(H03t,H03u), C03G(H4ba,Hj), C03J(H03w,H03x), C03K(H03r,
 H03s), C03O(H03y,Hm)
2.d Aromatic/amide H refined with riding coordinates:
 C03E(H03l), C021(H021), C03C(H03k), C02C(H02m), C02Y(H02Y), C02G(H02v),
 C023(H023), C19(H19), C02T(H02), C01V(H01V), C02V(H0aa), C01B(H01e),
 C01M(H01M), C02J(H02J), C02X(H02X), C01N(H01N), C16(H16a), C01J(H01k),
 C03D(H3aa), C01H(H01j), C01T(H01T), C03B(H9aa), C036(H036), C024(H024),
 C02F(H1ba), C02H(H2ba), C01E(H01l), C9(H9a), C02S(H02S), C02A(H02g),
 C03M(H03M), C02P(H02P), N15(H15), N1(H1), N3(H3), N13(H13), N7(H7), N4(H4),
 N9(H9)
2.e Idealised Me refined as rotating group:
 C037(H2aa,Hf,Hg), C039(H03,Hh,Hi), C03F(H03o,H03p,H03q), C03L(H0ba,Hk,Hl),
 C03P(H03c,H03d,H03e), C03Q(H03h,H03i,H03j), C03R(H03z,Hn,Ho), C03S(H6ba,Hp,Hq)
;
_olex2_submission_special_instructions 'No special instructions were received'