Water mediated tube in tetrapeptide cyclo(Phe-Pro-Leu-Aha) trihydrate and crystal structure of cyclo(d-Phe-Pro-Leu-Aha) anhydrate
Rajesh, B. M.; Iqbal, Javed; Babu, N. Jagadeesh; Nangia, Ashwini; CrystEngComm 9 (2007) 860–; doi:10.1039/b709700j

data_7203078
_publ_section_title
;
 Water mediated tube in tetrapeptide cyclo(Phe-Pro-Leu-Aha) trihydrate
 and crystal structure of cyclo(d-Phe-Pro-Leu-Aha) anhydrate
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              860
_journal_paper_doi               10.1039/b709700j
_journal_volume                  9
_journal_year                    2007
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C26 H38 N4 O4 '
_chemical_formula_sum            'C26 H38 N4 O4'
_chemical_formula_weight         470.61
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   11.292(6)
_cell_length_b                   15.112(10)
_cell_length_c                   15.805(12)
_cell_measurement_reflns_used    338
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.6
_cell_volume                     2697(3)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9885
_diffrn_measured_fraction_theta_max 0.9885
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32348
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       594.0(20)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     336
_refine_ls_number_reflns         2740
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.0100
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
6.6463 0.9035 4.5514
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                2528
_reflns_number_total             3091
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b709700j.txt
_cod_data_source_block           '__BMR_161_JMB'
_cod_original_cell_volume        2696.9(30)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C26 H38 N4 O4 '
_cod_database_code               7203078