1-(2-Naphthyl)-3-(4-nitrophenyl)prop-2-en-1-one
Raj, S. S. S.; Ponnuswamy, M. N.; Shanmugam, G.; Nanjundan, S.; Acta Crystallographica Section C 52 (1996) 3145–3146; doi:10.1107/S0108270196009377

data_2005759
_publ_section_title
;
 1-(2-Naphthyl)-3-(4-nitrophenyl)prop-2-en-1-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3145
_journal_page_last               3146
_journal_paper_doi               10.1107/S0108270196009377
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C19 H13 N O3'
_chemical_formula_weight         303.32
_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_type_scat_source           IntTabIV
_cell_angle_alpha                101.44(3)
_cell_angle_beta                 91.93(3)
_cell_angle_gamma                86.93(4)
_cell_formula_units_Z            2
_cell_length_a                   6.060(2)
_cell_length_b                   7.185(3)
_cell_length_c                   16.872(6)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    298
_cell_measurement_theta_max      26
_cell_measurement_theta_min      18
_cell_volume                     718.8(5)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1978)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'Pluto (Motherwell & Clegg, 1978)'
_computing_publication_material  'PARST (Nardelli, 1983), ORTEP (Johnson, 1992)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2732
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.24
_refine_diff_density_min         0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.16
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2128
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          2128
_reflns_number_total             2531
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            de1029.cif
_cod_data_source_block           de1029a
_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 '1/[\s^2^(F)+0.0001F^2^]' 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^(F)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005759