(2<i>E</i>)-3-(4-Methylphenyl)-1-(pyridin-3-yl)prop-2-en-1-one
de Sousa Oliveiria, Mauricio; Costa de Souza, Wanderson; Napolitano, Hamilton B.; Oliver, Allen G.; Acta Crystallographica Section E 68 (2012) o2585–; doi:10.1107/S1600536812032746

data_2235936
_publ_section_title
;
 (2<i>E</i>)-3-(4-Methylphenyl)-1-(pyridin-3-yl)prop-2-en-1-one
;
_journal_coeditor_code           NK2177
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2585
_journal_paper_doi               10.1107/S1600536812032746
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H13 N O'
_chemical_formula_moiety         'C15 H13 N O'
_chemical_formula_sum            'C15 H13 N O'
_chemical_formula_weight         223.26
_chemical_name_systematic
;
(2<i>E</i>)-3-(4-Methylphenyl)-1-(pyridin-3-yl)prop-2-en-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.654(2)
_cell_angle_beta                 84.231(2)
_cell_angle_gamma                81.280(2)
_cell_formula_units_Z            4
_cell_length_a                   5.9026(7)
_cell_length_b                   14.2199(16)
_cell_length_c                   14.6772(17)
_cell_measurement_reflns_used    6635
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.47
_cell_volume                     1140.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics
;
POV-ray (Cason, 2003) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23125
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.9875
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.4373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                3684
_reflns_number_total             4692
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2177.cif
_cod_data_source_block           I
_cod_database_code               2235936
_cod_database_fobs_code          2235936