Structure and conformation of 1'-phenylindan-2-spiro-4'-piperidin-1-one
Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Forconi, H.; Caubère, P.; Acta Crystallographica Section C 48 (1992) 1727–1730; doi:10.1107/S0108270192005328

data_2000648
_publ_contact_author
;
     Prof. Mario Nardelli
     Istituto di Chimica Generale ed Inorganica
     Universit\`a degli Studi di Parma
     Viale delle Scienze 78
     I-43100 Parma
     Italy
;
_publ_section_title
;
 Structure and conformation of
 1'-phenylindan-2-spiro-4'-piperidin-1-one
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1727
_journal_page_last               1730
_journal_paper_doi               10.1107/S0108270192005328
_journal_volume                  48
_journal_year                    1992
_chemical_formula_analytical     ' C19 H19 N O '
_chemical_formula_moiety         ' C19 H19 N O '
_chemical_formula_sum            'C19 H19 N O'
_chemical_formula_weight         277.36
_chemical_name_systematic
;
1-Indanone-2-spiro-4'-N-phenylpiperidine
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.018(3)
_cell_length_b                   8.5300(10)
_cell_length_c                   11.7620(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37
_cell_measurement_theta_min      15
_cell_volume                     2911.4(5)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia, 1984)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens--AED diffractometer'
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'standard Cu anode'
_diffrn_radiation_type           'X-ray Cu K-\a mean'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3205
_diffrn_reflns_reduction_process
;
  Standard. Lp correction.
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .569
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description
;
 Thin prisms
;
_exptl_crystal_F_000             1184.0
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.09
_refine_diff_density_min         -0.10
_refine_ls_goodness_of_fit_obs   0.8064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0395
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F~o~)+0.003883F~o~^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0566
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1005.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(F~o~)+0.003883F~o~^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~o~)+0.003883F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2911(5)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        ' C19 H19 N O '
_cod_database_code               2000648