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_2312057
_publ_section_title
;
 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          'C28 H24 N2 O4'
_chemical_formula_moiety         'C28 H24 N2 O4'
_chemical_formula_sum            'C28 H24 N2 O4'
_chemical_formula_weight         452.49
_chemical_name_systematic
(+-,E)-<i>N</i>'-(6-Methoxy-2-phenylchroman-4-ylidene)-2-(naphthalen-1-yloxy)-acetohydrazide
_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_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku OD, GUI svn.r6214)
;
_cell_angle_alpha                74.392(9)
_cell_angle_beta                 86.340(10)
_cell_angle_gamma                88.416(10)
_cell_formula_units_Z            2
_cell_length_a                   5.0681(6)
_cell_length_b                   13.4993(15)
_cell_length_c                   17.1144(18)
_cell_measurement_reflns_used    3831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0690
_cell_measurement_theta_min      3.6480
_cell_volume                     1125.4(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.3-ac4 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.3-ac4 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL 2018/3 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.930
_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  0.0507
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11899
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.514
_diffrn_reflns_theta_min         3.400
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       needle
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.244
_refine_ls_extinction_coef       0.0075(16)
_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   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4404
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0770
_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^)+(0.1489P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2852
_reflns_number_gt                1823
_reflns_number_total             4404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2026sup1.cif
_cod_data_source_block           III
_cod_database_code               2312057
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.978
_cod_database_fobs_code 2312057