Pyrrolizin-3-one and its 1,2-dihydro derivative: structures of the free molecules determined by electron diffraction and ab initio calculations and in the crystal by X-ray diffractionElectronic supplementary information (ESI) available: further experimental data. See http://www.rsc.org/suppdata/p2/b1/b102475m/
Blockhuys, Frank; Hinchley, Sarah L.; Robertson, Heather E.; Blake, Alexander J.; McNab, Hamish; Despinoy, Xavier L. M.; Harris, Steven G.; Rankin, David W. H.; Journal of the Chemical Society, Perkin Transactions 2  (2001) 2195–; doi:10.1039/b102475m

data_7216949
_publ_section_title
;
 Pyrrolizin-3-one and its 1,2-dihydro derivative: structures of the free
 molecules determined by electron diffraction and ab initio calculations
 and in the crystal by X-ray diffractionElectronic supplementary
 information (ESI) available: further experimental data. See
 http://www.rsc.org/suppdata/p2/b1/b102475m/
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2195
_journal_paper_doi               10.1039/b102475m
_journal_year                    2001
_chemical_formula_moiety         'C7 H5 N O'
_chemical_formula_sum            'C7 H5 N O'
_chemical_formula_weight         119.12
_chemical_name_systematic
; 
PYRROLIZIN-3-ONE
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.42(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.960(5)
_cell_length_b                   5.954(2)
_cell_length_c                   14.181(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.5
_cell_volume                     1141.6(7)
_computing_cell_refinement       STADI-4
_computing_data_collection       STADI-4
_computing_data_reduction        X-RED
_computing_publication_material  'SHELXL-93; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1756
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       'column within capillary tube'
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.07
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_obs          0.0531
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.108P)^2^+0.434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1676
_refine_ls_wR_factor_obs         0.1408
_reflns_number_observed          1342
_reflns_number_total             1674
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102475m.txt
_cod_data_source_block           PYRRLZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.108P)^2^+0.434P] 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^)+( 0.108P)^2^+0.434P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7216949