Crystal structures and Hirshfeld surface analyses of (<i>E</i>)-<i>N</i>'-benzylidene-2-oxo-2<i>H</i>-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (<i>E</i>)-2-oxo-<i>N</i>'-(3,4,5-trimethoxybenzylidene)-2<i>H</i>-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former
Gomes, Ligia R.; Low, John Nicolson; Wardell, James L.; Capelini, Camiola; Câmara, Vitoria R.F.; da Silva, Edson F.; Carvalho, Samir A.; Acta Crystallographica Section E 75 (2019) 1403–1410; doi:10.1107/S2056989019012015

data_2243078
_publ_section_title
;
 Crystal structures and Hirshfeld surface analyses of
 (<i>E</i>)-<i>N</i>'-benzylidene-2-oxo-2<i>H</i>-chromene-3-carbohydrazide
 and the disordered hemi-DMSO solvate of
 (<i>E</i>)-2-oxo-<i>N</i>'-(3,4,5-trimethoxybenzylidene)-2<i>H</i>-chromene-3-carbohydrazide:
 lattice energy and intermolecular interaction energy calculations for the
 former
;
_journal_coeditor_code           LH5917
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1403
_journal_page_last               1410
_journal_paper_doi               10.1107/S2056989019012015
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C20 H18 N2 O6, 0.5C2 H6 O S'
_chemical_formula_moiety         'C20 H18 N2 O6, 0.5C2 H6 O S'
_chemical_formula_sum            'C21 H21 N2 O6.5 S0.5'
_chemical_formula_weight         421.43
_chemical_name_systematic
'(<i>E</i>)-2-Oxo-<i>N</i>'-(3,4,5-trimethoxybenzylidene)-2<i>H</i>-chromene-3-carbohydrazide dimethyl sulfoxide hemisolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.203(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.0258(7)
_cell_length_b                   5.44120(10)
_cell_length_c                   22.4342(4)
_cell_measurement_reflns_used    13857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5910
_cell_measurement_theta_min      1.9810
_cell_volume                     3851.07(13)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
OSCAIL (McArdle <i>et al.</i>,  2004),
SHELXL2017 (Sheldrick, 2015b)
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
OSCAIL (McArdle <i>et al.</i>,  2004),
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
Oscail (McArdle <i>et al.</i>,  2004),
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an
AFC12 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.583
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0456P)^2^+2.9167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                3983
_reflns_number_total             4381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5917sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C21 H21 N2 O6.50 S0.50'
_cod_database_code               2243078
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              87876
_shelx_res_checksum              92622
_cod_database_fobs_code 2243078