Molecular and crystalline structures of three (<i>S</i>)-4-alkoxycarbonyl-2-azetidinones containing long alkyl side chains from synchrotron X-ray powder diffraction data
Seijas, Luis E.; Mora, Asiloé J.; Delgado, Gerzon E.; López-Carrasquero, Francisco; Báez, María E.; Brunelli, Michela; Fitch, Andrew N.; Acta Crystallographica Section B 65 (2009) 724–730; doi:10.1107/S0108768109036386

data_2104631
_publ_section_title
;
 Molecular and crystalline structures of three
 (<i>S</i>)-4-alkoxycarbonyl-2-azetidinones containing long alkyl side
 chains from synchrotron X-ray powder diffraction data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              724
_journal_page_last               730
_journal_paper_doi               10.1107/S0108768109036386
_journal_volume                  65
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_compound_source        'via synthetic'
_chemical_formula_analytical     'C16 H29 N O3'
_chemical_formula_moiety         'C16 H29 N O3'
_chemical_formula_structural     'C16 H29 N O3'
_chemical_formula_sum            'C16 H29 N O3'
_chemical_formula_weight         283.41
_chemical_melting_point          339
_chemical_name_systematic        ' (S)-4-dodecyloxycarbonyl-2-azetidinone'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.1094(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   31.08412(33)
_cell_length_b                   5.35782(4)
_cell_length_c                   5.21197(5)
_cell_measurement_temperature    298
_cell_volume                     865.786(14)
_computing_molecular_graphics
'PLATON (Spek, 2003) and DIAMOND 2.1e (Brandenburg, 2001)'
_computing_publication_material
;GSAS2CIF (Toby et al., 2003), PLATON (Spek, 2003), and publCIF (Westrip,
 2009)
;
_computing_structure_refinement  GSAS
_computing_structure_solution
'FOX; Favre-Nicolin, V. & \^Cern\'y, R. (2002). J. Appl. Cryst. 35, 734--743.'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
' High Resolution Diffractometer ID31, ESRF, Grenoble, France.'
_diffrn_radiation_monochromator  'Double crystal Si 111'
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.850227
_diffrn_source                   synchrotron
_diffrn_source_type              'Beamline ID31'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             312
_pd_block_id                     2009-07-28T09:57|L_12_4_phase1|Luis_Seijas||
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     needles
_pd_instr_location
' High Resolution Diffractometer ID31, ESRF, Grenoble, France.'
_pd_meas_scan_method             cont
_pd_phase_name
'from C:/gsas/MyWork/L_12_BDD_090709/L_12_run-6.cif'
_pd_prep_temperature             298
_pd_proc_info_datetime           2009-07-28T09:57:10
_pd_proc_info_excluded_regions
; The regions 1.400 to 1.435 and 4.270 to 4.280 correspond 
  to peaks of an unidentified phase 
;
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 15 terms.
 Shifted Chebyshev function of 1st kind
      1:    148.915     2:   -73.3412     3:    32.6652     4:   -32.6057    
      5:    36.5341     6:   -36.8704     7:    10.9484     8:    9.52083    
      9:   -11.0118    10:   -6.03155    11:    9.74578    12:    2.87723    
     13:   -6.42629    14:    5.62938    15:    1.42565    
;
_pd_proc_ls_prof_R_factor        0.0714
_pd_proc_ls_prof_wR_expected     0.0544
_pd_proc_ls_prof_wR_factor       0.1004
_pd_proc_wavelength              0.850227
_pd_spec_mounting                ' borosilicate glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              40
_pd_spec_size_equat              1.0
_pd_spec_size_thick              1.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.87
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     222
_refine_ls_number_restraints     140
_refine_ls_R_Fsqd_factor         0.06302
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            kd5033.cif
_cod_data_source_block           KD5033_L12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (69
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (94 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (69
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (94 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        865.786(12)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2104631