Etude de la regio et de la stéréospecificité de l'addition du phénylnitriloxyde au 3-methyl-2-benzylidene indan-1-one. Structure de l'adduit obtenu
Toupet, L.; Chekti, R.; Soufiaoui, M.; Carrie, R.; Acta Crystallographica Section C 49 (1993) 844–846; doi:10.1107/S0108270192011387

data_2001836
_publ_section_title
;
 Etude de la regio et de la st\'er\'eospecificit\'e de l'addition du
 ph\'enylnitriloxyde au 3-methyl-2-benzylidene indan-1-one. Structure
 de l'adduit obtenu
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              844
_journal_page_last               846
_journal_paper_doi               10.1107/S0108270192011387
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C24 H19 N O2'
_chemical_formula_weight         353.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                76.30(3)
_cell_angle_beta                 83.16(3)
_cell_angle_gamma                64.95(3)
_cell_formula_units_Z            4
_cell_length_a                   10.633(4)
_cell_length_b                   11.648(6)
_cell_length_c                   17.236(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      8
_cell_volume                     1878.5(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4727
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.74
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blanc
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.80
_refine_diff_density_min         0.05
_refine_ls_goodness_of_fit_obs   1.3
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     397
_refine_ls_number_reflns         1980
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(I)+(0.04F~o~^2^)^2^]^-1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1980
_reflns_number_total             1980
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1018.cif
_cod_data_source_block           pa1018_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(I)+(0.04F~o~^2^)^2^]^-1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(I)+(0.04F~o~^2^)^2^]^-1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1878(2)
_cod_original_formula_sum        'C24 H19 N1 O2'
_cod_database_code               2001836