Crystal structures of three newly synthesized flavanone hydrazones.
Yennawar, Hemant P.; Sigmon, Anna; Margulis, Eleanora; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 236–240; doi:10.1107/S2056989023001184

data_2312055
_publ_section_title
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 Crystal structures of three newly synthesized flavanone hydrazones.
;
_journal_coeditor_code           JY2026
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              236
_journal_page_last               240
_journal_paper_doi               10.1107/S2056989023001184
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C27 H22 N2 O5, C4 H8 O2'
_chemical_formula_moiety         'C27 H22 N2 O5, C4 H8 O2'
_chemical_formula_sum            'C31 H30 N2 O7'
_chemical_formula_weight         542.57
_chemical_name_systematic
'(+-,E)-<i>N</i>'-[5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-ylidene]-2-(naphthalen-1-yl)acetohydrazide ethyl acetate monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku OD, GUI svn.r6214)
;
_cell_angle_alpha                94.413(5)
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_cell_angle_gamma                111.561(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2210(5)
_cell_length_b                   12.1902(8)
_cell_length_c                   13.4982(7)
_cell_measurement_reflns_used    7321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.2410
_cell_measurement_theta_min      3.2760
_cell_volume                     1395.40(15)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
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_computing_data_collection
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CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
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CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
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Olex2 1.3-ac4 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.3-ac4 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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SHELXL 2018/3 (Sheldrick, 2015)
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_computing_structure_solution
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olex2.solve 1.3-ac4 (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      293(2)
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_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
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_exptl_absorpt_correction_T_min  0.91191
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(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.247
_refine_ls_extinction_coef       0.0043(8)
_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 2015)
;
_refine_ls_goodness_of_fit_ref   1.088
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5498
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0615
_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^)+(0.1145P)^2^+0.0876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                3477
_reflns_number_total             5498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2026sup1.cif
_cod_data_source_block           I
_cod_database_code               2312055
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.985
_cod_database_fobs_code 2312055