(2<i>E</i>)-1-(2,4-Dimethylquinolin-3-yl)-3-(thiophen-2-yl)prop-2-en-1-one
Prasath, R.; Bhavana, P.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) o2283–o2284; doi:10.1107/S1600536811031485

data_2231536
_publ_section_title
;
 (2<i>E</i>)-1-(2,4-Dimethylquinolin-3-yl)-3-(thiophen-2-yl)prop-2-en-1-one
;
_journal_coeditor_code           HG5075
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2283
_journal_page_last               o2284
_journal_paper_doi               10.1107/S1600536811031485
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H15 N O S'
_chemical_formula_moiety         'C18 H15 N O S'
_chemical_formula_sum            'C18 H15 N O S'
_chemical_formula_weight         293.37
_chemical_name_systematic
;
(2<i>E</i>)-1-(2,4-Dimethylquinolin-3-yl)-3-(thiophen-2-yl)prop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.756(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4935(4)
_cell_length_b                   23.8464(8)
_cell_length_c                   11.5464(4)
_cell_measurement_reflns_used    4109
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.5
_cell_volume                     2883.08(18)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), DIAMOND (Brandenburg, 2006) and Qmol
(Gans &
Shalloway, 2001)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14916
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.2990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                4075
_reflns_number_total             6427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5075.cif
_cod_data_source_block           I
_cod_original_cell_volume        2883.07(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231536
_cod_database_fobs_code          2231536