The Stereochemical Assignment of the Ozonide 5-(2-Naphthyl)-3-phenyl-1,2,4-trioxolane-3-carbonitrile
Kunsoo Lee; Taesung Huh; Hoseop Yun; Acta Crystallographica Section C 53 (1997) 1325–1327; doi:10.1107/S010827019700646X

data_2006512
_publ_section_title
;
 The Stereochemical Assignment of the Ozonide
 5-(2-Naphthyl)-3-phenyl-1,2,4-trioxolane-3-carbonitrile
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1325
_journal_page_last               1327
_journal_paper_doi               10.1107/S010827019700646X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C19 H13 N O3'
_chemical_formula_weight         303.30
_chemical_name_systematic
;
 3-Phenyl-5-(2-naphthyl)-1,2,4-trioxolane-3-carbonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 108.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.214(5)
_cell_length_b                   7.416(2)
_cell_length_c                   12.037(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1542.0(7)
_computing_cell_refinement       'MXC Diffractometer Control Software'
_computing_data_collection
'MXC Diffractometer Control Software (Mac Science Corporation, 1994)'
_computing_data_reduction        'MXC Diffractometer Control Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MS-DOS v6.22 editor'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Mac Science MXC3 four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0054
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2091
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    none
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.265
_refine_ls_extinction_coef       0.018(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_obs          .0719
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1154P)^2^+1.3520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2119
_refine_ls_wR_factor_obs         .2069
_reflns_number_observed          1799
_reflns_number_total             1982
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1149.cif
_cod_data_source_block           l
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1542.1(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006512