Stereochemistry of Asymmetric β-Lactam Formation Involving Achiral Glyoxylamide Derivatives
Hashizume, D.; Kogo, H.; Sekine, A.; Ohashi, Y.; Miyamoto, H.; Toda, F.; Acta Crystallographica Section C 51 (1995) 929–933; doi:10.1107/S0108270194012412

data_2003415
_publ_section_title
;
 Stereochemistry of Asymmetric \b-Lactam Formation Involving Achiral
 Glyoxylamide Derivatives
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              929
_journal_page_last               933
_journal_paper_doi               10.1107/S0108270194012412
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C15 H21 N1 O2'
_chemical_formula_sum            'C15 H21 N O2'
_chemical_formula_weight         247.34
_chemical_name_systematic
;
 N,N-diisopropyl(o-methylphenyl)glyoxylamide
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6382(5)
_cell_length_b                   13.9275(8)
_cell_length_c                   7.7297(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296
_cell_measurement_theta_max      27
_cell_measurement_theta_min      22
_cell_volume                     1468.23(13)
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'ORFLS (Busing, Martin & Levy, 1962)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1383
_diffrn_reflns_theta_max         62.5
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.55
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.12
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.25
_refine_ls_goodness_of_fit_obs   8.69
_refine_ls_hydrogen_treatment
;
H3, H5, H6, H9 and H12 were refined isotropically; other
H atoms were fixed
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1329
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F~o~|)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1329
_reflns_number_total             1383
_reflns_observed_criterion       |Fo|>3\s(|Fo|)
_cod_data_source_file            as1136.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(|F~o~|)]' 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^(|F~o~|)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1468.20(10)
_cod_original_formula_sum        'C15 H21 N1 O2'
_cod_database_code               2003415