Crystal structures, Hirshfeld analysis, and energy framework analysis of two differently 3'-substituted 4-methylchalcones: 3'-(N=CHC<sub>6</sub>H<sub>4</sub>-p-CH<sub>3</sub>)-4-methylchalcone and 3'-(NHCOCH<sub>3</sub>)-4-methylchalcone.
Battaglia, Zachary O.; Kersten, Jordan T.; Nicol, Elise M.; Whitworth, Paloma; Wheeler, Kraig A.; Hall, Charlie L.; Potticary, Jason; Hamilton, Victoria; Hall, Simon R.; D'Ambruoso, Gemma D; Matsumoto, Masaomi; Warren, Stephen D.; Cremeens, Matthew E.; Acta crystallographica. Section C, Structural chemistry 79 (2023) 217–226; doi:10.1107/S2053229623003704

data_2312099
_publ_section_title
;
 Crystal structures, Hirshfeld analysis, and energy framework analysis of
 two differently 3'-substituted 4-methylchalcones:
 3'-(N=CHC<sub>6</sub>H<sub>4</sub>-p-CH<sub>3</sub>)-4-methylchalcone and
 3'-(NHCOCH<sub>3</sub>)-4-methylchalcone.
;
_journal_coeditor_code           OV3165
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              217
_journal_page_last               226
_journal_paper_doi               10.1107/S2053229623003704
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C18 H17 N O2'
_chemical_formula_moiety         'C18 H17 N O2'
_chemical_formula_sum            'C18 H17 N O2'
_chemical_formula_weight         279.32
_chemical_name_systematic
;
<i>N</i>-{3-[(2<i>E</i>)-3-(4-Methylphenyl)prop-2-enoyl]phenyl}acetamide
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.0660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.1922(5)
_cell_length_b                   5.76210(10)
_cell_length_c                   20.7012(4)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.09
_cell_measurement_theta_min      3.71
_cell_volume                     2840.14(9)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
XSEED (Barbour, 2001),
OLEX2 (Dolomanov <i>et al.</i>, 2009) and
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
XSEED (Barbour, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Photon II CPAD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14321
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.171
_diffrn_reflns_theta_min         3.713
_diffrn_source                   'Microsource IuS Incoatec 3.0'
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0459P)^2^+2.0674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2596
_reflns_number_total             2786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3165sup1.cif
_cod_data_source_block           mAApCH3
_cod_depositor_comments
'Adding full bibliography for 2312098--2312099.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312099
_cod_database_fobs_code          2312099
_shelx_hkl_checksum              73297
_shelx_res_checksum              29796