1-(Quinolin-2-yl)ethanone
Butcher, Ray J.; Jasinski, Jerry P.; Mayekar, Anil N.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 63 (2007) o3603–o3603; doi:10.1107/S160053680703574X

data_2214595
_publ_section_title
;
 1-(Quinolin-2-yl)ethanone
;
_journal_coeditor_code           CI2423
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3603
_journal_page_last               o3603
_journal_paper_doi               10.1107/S160053680703574X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H9 N O'
_chemical_formula_moiety         'C11 H9 N O'
_chemical_formula_sum            'C11 H9 N O'
_chemical_formula_weight         171.19
_chemical_name_systematic
;
1-(Quinolin-2-yl)ethanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.7820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.3292(4)
_cell_length_b                   24.1165(9)
_cell_length_c                   15.0923(5)
_cell_measurement_reflns_used    11806
_cell_measurement_temperature    203
_cell_measurement_theta_max      32.4623
_cell_measurement_theta_min      4.5604
_cell_volume                     3537.7(2)
_computing_cell_refinement       <i>CrysAlisPro</i>
_computing_data_collection       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction        <i>CrysAlisPro</i>
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      203
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55457
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         4.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         11936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0853P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                5086
_reflns_number_total             11936
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2423.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214595
_cod_database_fobs_code          2214595