Insights into chalcone analogues with potential as antioxidant additives in diesel–biodiesel blends
Borges, Igor D.; Faria, Eduardo C. M.; Custódio, Jean F. M.; Duarte, Vitor S.; Fernandes, Fernanda S.; Alonso, Christian G.; Sanches-Neto, Flávio O.; Carvalho-Silva, Valter H.; Oliveira, Guilherme R.; Napolitano, Hamilton B.; RSC Advances 12 (2022) 34746–34759; doi:10.1039/D2RA07300E

data_7245957
_publ_section_title
;
 Insights into chalcone analogues with potential as antioxidant additives
 in diesel--biodiesel blends
;
_journal_issue                   53
_journal_name_full               'RSC Advances'
_journal_page_first              34746
_journal_page_last               34759
_journal_paper_doi               10.1039/D2RA07300E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C23 H17 Br O3'
_chemical_formula_sum            'C23 H17 Br O3'
_chemical_formula_weight         421.27
_chemical_name_common            'chalcone analogue'
_chemical_name_systematic
(2E)-3-(4-bromophenyl)-1-[4-(2-oxo-2-phenylethoxy)phenyl]prop-2-en-1-one
_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_date             2021-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-28 deposited with the CCDC.	2022-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                87.424(2)
_cell_angle_beta                 87.609(2)
_cell_angle_gamma                71.455(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6262(3)
_cell_length_b                   7.4872(4)
_cell_length_c                   19.2803(10)
_cell_measurement_reflns_used    6548
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.30
_cell_volume                     905.56(8)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.211
_diffrn_reflns_theta_min         2.116
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker APEX2, SAINT and SADABS, version 2011.8-0; Bruker AXS Inc., 
Madison, Wisconsin, USA
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.3991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3704
_reflns_number_total             4424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07300e2.cif
_cod_data_source_block           f34p_0m
_cod_database_code               7245957
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.531
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C13(H13), C17(H17), C14(H14), C10(H10), C11(H11), C1(H1), C23(H23),
 C5(H5), C20(H20), C19(H19), C4(H4), C22(H22), C2(H2), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'