(<i>R</i>)-1-Phenylethylammonium <i>N</i>-tetradecanoyl-<small>L</small>-phenylalaninate monohydrate
Ogawa, Toshikazu; Ohta, Akio; Hata, Yoshitoki; Miyagishi, Shigeyoshi; Kunimoto, Ko-Ki; Acta Crystallographica Section E 62 (2006) o153–o155; doi:10.1107/S1600536805040511

data_2207802
_publ_section_title
;
 (<i>R</i>)-1-Phenylethylammonium
 <i>N</i>-tetradecanoyl-<small>L</small>-phenylalaninate monohydrate
;
_journal_coeditor_code           IS6153
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o153
_journal_page_last               o155
_journal_paper_doi               10.1107/S1600536805040511
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H12 N +, C23 H36 N O3 -, H2 O'
_chemical_formula_moiety         'C8 H12 N +, C23 H36 N O3 -, H2 O'
_chemical_formula_sum            'C31 H50 N2 O4'
_chemical_formula_weight         514.73
_chemical_name_systematic
;
(R)-1-Phenylethylammonium N-tetradecanoyl-L-phenylalaninate monohydrate
;
_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
_cell_angle_beta                 94.085(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.920(4)
_cell_length_b                   4.9902(17)
_cell_length_c                   27.926(10)
_cell_measurement_reflns_used    5442
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      7.2
_cell_volume                     1517.9(9)
_computing_cell_refinement       <i>CrystalClear</i>
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2000)'
_computing_data_reduction
'<i>TEXSAN</i> (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics
;
<i>ORTEP</i>III (Johnson & Burnett, 1996) and
<i>MERCURY</i> (Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  <i>TEXSAN</i>
_computing_structure_refinement  '<i>SHELXL</i>93 (Sheldrick, 1993)'
_computing_structure_solution    '<i>MITHRIL</i>90 (Gilmore, 1990)'
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9677
_diffrn_measured_fraction_theta_max 0.9677
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.100
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16351
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3774
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0384P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                2920
_reflns_number_total             3774
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            is6153.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C31 H50 N2 O4 '
_cod_database_code               2207802
_cod_database_fobs_code          2207802