N-Substituent effect on the cis???trans geometry of nine-membered lactams
Yamada, Shinji; Homma, Akie; Chemical Communications  (2002) 2656–; doi:10.1039/b207925a

data_7114062
_publ_section_title
;
 N-Substituent effect on the cis???trans geometry of nine-membered lactams
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2656
_journal_paper_doi               10.1039/b207925a
_journal_year                    2002
_chemical_formula_sum            'C12 H21 N O2'
_chemical_formula_weight         211.30
_chemical_name_systematic
;
1-Isobutyrylazonan-2-one
;
_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'
_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                 91.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.068(4)
_cell_length_b                   23.305(2)
_cell_length_c                   5.1428(13)
_cell_measurement_temperature    230(2)
_cell_volume                     1206.0(6)
_computing_cell_refinement       'Rigaku afc7r'
_computing_data_collection       'Rigaku afc7r'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_measurement_device       'Rigaku afc7r'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            6101
_diffrn_reflns_theta_max         67.98
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.621
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0087(20)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   2.004
_refine_ls_goodness_of_fit_obs   2.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.004
_refine_ls_restrained_S_obs      2.074
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_obs          0.0460
_refine_ls_shift/esd_max         0.086
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1776
_refine_ls_wR_factor_obs         0.1740
_reflns_number_observed          1975
_reflns_number_total             2190
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b207925a.txt
_cod_data_source_block           shelxl_1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.0000P] 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^)+(0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7114062