5-Chloro-1-phenylpentan-1-one
Bechmann, Nicole; Kniess, Torsten; Pietzsch, Jens; König, Jonas; Köckerling, Martin; IUCrData 1 (2016) x160055–; doi:10.1107/S2414314616000559

data_1542462
_publ_section_title
;
 5-Chloro-1-phenylpentan-1-one
;
_journal_coeditor_code           CV4001
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160055
_journal_paper_doi               10.1107/S2414314616000559
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C11 H13 Cl O'
_chemical_formula_moiety         'C11 H13 Cl O'
_chemical_formula_sum            'C11 H13 Cl O'
_chemical_formula_weight         196.66
_chemical_melting_point_gt       320
_chemical_melting_point_lt       321
_chemical_name_systematic
;
5-Chloro-1-phenylpentan-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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 104.756(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2434(4)
_cell_length_b                   25.902(2)
_cell_length_c                   7.7027(6)
_cell_measurement_reflns_used    1422
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.721
_cell_measurement_theta_min      2.846
_cell_volume                     1011.64(14)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9116
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_min         1.572
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.305
_refine_ls_extinction_coef       0.0021(13)
_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   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0362P)^2^+0.2948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1411
_reflns_number_total             2343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cv4001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542462.cif.'
_cod_original_cell_volume        1011.60(10)
_cod_database_code               1542462
_cod_database_fobs_code          1542462
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.919
_shelx_hkl_checksum              91597
_shelx_res_checksum              54869
_shelxl_version_number           201.4