Hydrogen-Bonding Networks Involving Water in Amphiphilic <i>N</i>-Dodecanoyl-<small>L</small>-serine Monohydrate
Schade, Boris; Fuhrhop, Jürgen-Hinrich; Hubert, Vera; Weber, Manuela; Luger, Peter; Acta Crystallographica Section C 53 (1997) 1070–1073; doi:10.1107/S0108270197004903

data_2006431
_publ_contact_author
;
       J.-H. Fuhrhop
       Institut f\"ur Organische Chemie
       Freie Universit\"at Berlin
       Takustr. 3
       D-14195 Berlin
       Germany
;
_publ_section_title
;
 Hydrogen-Bonding Networks Involving Water in Amphiphilic
 <i>N</i>-Dodecanoyl-<small>L</small>-serine Monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1070
_journal_page_last               1073
_journal_paper_doi               10.1107/S0108270197004903
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'C15H29O4N ,H2O'
_chemical_formula_sum            'C15 H31 N O5'
_chemical_formula_weight         305.41
_chemical_name_systematic
;
 N-Dodecanoyl-L-Serine
;
_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           SHELXL
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   4.934(2)
_cell_length_b                   7.4220(10)
_cell_length_c                   48.5610(10)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      30
_cell_volume                     1778.3(8)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1977) and SCHAKAL88 (Keller, 1988)'
_computing_publication_material  'SHELXL-93_ACTA (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe four-circle diffractometer'
_diffrn_measurement_method       '\w/2\q '
_diffrn_radiation_monochromator  no
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Ni-filtered CuK\a '
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            3852
_diffrn_reflns_theta_max         67.91
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type
'analytical, program ABSORB in Xtal2.2 (Hall, Flack & Stewart, 1992) '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          1.05
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.141
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.0(2)
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_obs          .0336
_refine_ls_shift/esd_max         0.034
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.2463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0883
_refine_ls_wR_factor_obs         .0787
_reflns_number_observed          2596
_reflns_number_total             3217
_reflns_observed_criterion       >4sigma(Fo)
_cod_data_source_file            sk1078.cif
_cod_data_source_block           amie2
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.2463P] 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^)+(0.0392P)^2^+0.2463P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C15 H29 N O4, H2 O'
_cod_database_code               2006431