Crystal structures of three functionalized chalcones: 4'-dimethylamino-3-nitrochalcone, 3-dimethylamino-3'-nitrochalcone and 3'-nitrochalcone
Hall, Charlie L.; Hamilton, Victoria; Potticary, Jason; Cremeens, Matthew E.; Pridmore, Natalie E.; Sparkes, Hazel A.; D'ambruoso, Gemma D.; Warren, Stephen D.; Matsumoto, Masaomi; Hall, Simon R.; Acta Crystallographica Section E 76 (2020) 1599–1604; doi:10.1107/S2056989020011858

data_2243576
_publ_section_title
;
 Crystal structures of three functionalized chalcones:
 4'-dimethylamino-3-nitrochalcone, 3-dimethylamino-3'-nitrochalcone and
 3'-nitrochalcone
;
_journal_coeditor_code           DX2030
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1599
_journal_page_last               1604
_journal_paper_doi               10.1107/S2056989020011858
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C17 H16 N2 O3'
_chemical_formula_sum            'C17 H16 N2 O3'
_chemical_formula_weight         296.32
_chemical_name_common            3'-Nitro,4-dimethylaminochalcone
_chemical_name_systematic
;
3-[3-(Dimethylamino)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.668(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7552(4)
_cell_length_b                   15.6998(7)
_cell_length_c                   12.0525(7)
_cell_measurement_reflns_used    1681
_cell_measurement_temperature    200
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.59
_cell_volume                     1442.09(13)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov et al., 2009) and Mercury (Macrae et
al., 2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      200.01
_diffrn_detector                 'Bruker area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker APEXII Kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII Kappa CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11497
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.729
_diffrn_reflns_theta_min         2.154
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.248
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0622P)^2^+0.0748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                1882
_reflns_number_total             3056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2030sup1.cif
_cod_data_source_block           Hm7m
_cod_database_code               2243576
_cod_database_fobs_code          2243576
_shelx_hkl_checksum              51144
_shelx_res_checksum              20532