The crystal structures of two chalcones: (2<i>E</i>)-1-(5-chlorothiophen-2-yl)-3-(2-methylphenyl)prop-2-en-1-one and (2<i>E</i>)-1-(anthracen-9-yl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
Girisha, Marisiddaiah; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Glidewell, Christopher; Acta Crystallographica Section E 72 (2016) 1153–1158; doi:10.1107/S2056989016011592

data_2241769
_publ_section_title
;
 The crystal structures of two chalcones:
 (2<i>E</i>)-1-(5-chlorothiophen-2-yl)-3-(2-methylphenyl)prop-2-en-1-one
 and
 (2<i>E</i>)-1-(anthracen-9-yl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
;
_journal_coeditor_code           SU5313
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1153
_journal_page_last               1158
_journal_paper_doi               10.1107/S2056989016011592
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C14 H11 Cl O S'
_chemical_formula_moiety         'C14 H11 Cl O S'
_chemical_formula_sum            'C14 H11 Cl O S'
_chemical_formula_weight         262.74
_chemical_name_systematic
;
(2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(2-methylphenyl)prop-2-en-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 102.999(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7179(7)
_cell_length_b                   7.5783(4)
_cell_length_c                   11.5451(5)
_cell_measurement_reflns_used    2913
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.380
_cell_measurement_theta_min      3.040
_cell_volume                     1254.70(11)
_computing_cell_refinement
;
CrysAlis PRO  (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO  (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO  (Agilent, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6097
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         3.040
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.194
_refine_ls_extinction_coef       0.0028(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0304P)^2^+0.3588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2053
_reflns_number_total             2785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5313sup1.cif
_cod_data_source_block           I
_cod_database_code               2241769
_cod_database_fobs_code          2241769
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_checksum              87884
_shelx_res_checksum              83758
_shelxl_version_number           2.014