Nonlinear optical and spectroscopic properties, thermal analysis, and hemolytic capacity evaluation of quinoline-1,3-benzodioxole chalcone
Polo-Cuadrado, Efraín; Osorio, Edison; Acosta-Quiroga, Karen; Camargo-Ayala, Paola Andrea; Brito, Iván; Rodriguez, Jany; Alderete, Joel B.; Forero-Doria, Oscar; Blanco-Acuña, Edgard Fabián; Gutiérrez, Margarita; RSC Advances 14 (2024) 10199–10208; doi:10.1039/D4RA00820K

data_7248356
_publ_section_title
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 Nonlinear optical and spectroscopic properties, thermal analysis, and
 hemolytic capacity evaluation of quinoline-1,3-benzodioxole chalcone
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              10199
_journal_page_last               10208
_journal_paper_doi               10.1039/D4RA00820K
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C26 H18 N2 O4, H2 O'
_chemical_formula_sum            'C25 H16 N2 O4'
_chemical_formula_weight         408.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-10-06 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.7839(12)
_cell_length_b                   5.0577(2)
_cell_length_c                   26.4285(11)
_cell_measurement_reflns_used    9008
_cell_measurement_temperature    299.00
_cell_volume                     4248.5(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0707
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40562
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.563
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0837 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.8687.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1696
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Flack x determined using 2705 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0823P)^2^+0.5813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1607
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6885
_reflns_number_total             8652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra00820k2.cif
_cod_data_source_block           ni19
_cod_database_code               7248356
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O006(H00A,H00B), O00C(H00C,H00D)
2.b Secondary CH2 refined with riding coordinates:
 C01J(H01J,H01K), C01U(H01B,H01C)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00M(H00M), C00P(H00P), C00R(H00R), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C017(H017), C019(H019), C01A(H01A), C01B(H01D),
 C01C(H01E), C01D(H01G), C01E(H01H), C01F(H01F), C01I(H01I), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S)
;
_shelx_res_checksum              8959
_shelx_hkl_checksum              77674
_olex2_submission_special_instructions 'No special instructions were received'