({-})-2-Azabicyclo[2.2.1]hept-5-en-3-one (Lactam)
Suchod, Bernadette; Lajzerowicz, Janine; Collet, André; Acta Crystallographica Section C 53 (1997) 1911–1912; doi:10.1107/S0108270197011311

data_2006821
_publ_section_title
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 ({-})-2-Azabicyclo[2.2.1]hept-5-en-3-one (Lactam)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1911
_journal_page_last               1912
_journal_paper_doi               10.1107/S0108270197011311
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C6 H7 N O'
_chemical_formula_moiety         C5H6NHCO
_chemical_formula_sum            'C6 H7 N O'
_chemical_formula_weight         109.13
_chemical_melting_point          95
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000(9)
_cell_angle_beta                 90.000(9)
_cell_angle_gamma                90.000(9)
_cell_formula_units_Z            4
_cell_length_a                   6.1050(6)
_cell_length_b                   6.2520(6)
_cell_length_c                   14.5470(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     555.24(9)
_computing_cell_refinement       CAD-4_Software
_computing_data_collection       CAD-4_Software_(Enraf-Nonius,_1989)
_computing_data_reduction
xtal_(Hall_&_Stewart,_1990)_DIFDAT_SORTRF_ADDREF
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w
_diffrn_radiation_source         'Mo K\a'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_sigmaI/netI    .01
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1009
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            translucent_white
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             231.96
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         .26
_refine_diff_density_min         -.18
_refine_ls_abs_structure_details 'chosen arbitrarily'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0.000053(3)
_refine_ls_extinction_method     Zachariasen_(1967)
_refine_ls_goodness_of_fit_all   3.274
_refine_ls_goodness_of_fit_obs   3.274
_refine_ls_hydrogen_treatment    refxyz_(U~iso~_=_0.06_\%A^2^)
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     95
_refine_ls_number_reflns         970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_obs          .057
_refine_ls_shift/esd_max         .012
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .028
_refine_ls_wR_factor_obs         .028
_reflns_number_observed          970
_reflns_number_total             970
_reflns_observed_criterion       I_>_0
_cod_data_source_file            fr1062.cif
_cod_data_source_block           lactam
_cod_depositor_comments
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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 
;
_cod_original_cell_volume        555.20(10)
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               2006821