3-(4-Chlorophenyl)-1-(2-naphthyl)prop-2-enone
S.Shanmuga Sundara Raj; M.N.Ponnuswamy; G.Shanmugam; S.Nanjundan; Acta Crystallographica Section C 53 (1997) 917–918; doi:10.1107/S0108270197000668

data_2006348
_publ_contact_author
;
      Dr. M.N.Ponnuswamy
      Reader
      Department of Crystallography and Biophysics
      University of Madras
      Guindy Campus
      Madras 600 025
      India
;
_publ_section_title
;
 3-(4-Chlorophenyl)-1-(2-naphthyl)prop-2-enone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              917
_journal_page_last               918
_journal_paper_doi               10.1107/S0108270197000668
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C19 H13 Cl O'
_chemical_formula_weight         292.74
_chemical_melting_point          163
_chemical_name_systematic
;
1-[2-(napthylenyl)]-3-(4-chlorophenyl)-2-propen-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'
_audit_creation_method           SHELXL
_cell_angle_alpha                100.55(3)
_cell_angle_beta                 91.90(3)
_cell_angle_gamma                91.62(4)
_cell_formula_units_Z            2
_cell_length_a                   5.911(4)
_cell_length_b                   7.474(3)
_cell_length_c                   16.366(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      16
_cell_volume                     710.0(6)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1978)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2533
_diffrn_reflns_theta_max         65
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.327
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_obs          .0563
_refine_ls_shift/esd_max         -0.065
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1189P)^2^+0.1410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1730
_refine_ls_wR_factor_obs         .1652
_reflns_number_observed          2017
_reflns_number_total             2351
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1049.cif
_cod_data_source_block           ketone
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1189P)^2^+0.1410P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1189P)^2^+0.1410P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006348