Boc-tyrosyl-<small>D</small>-alanyl-glycyl-<i>N</i>-methyl-phenylalanyl-<i>O</i>-methyl-methionine hydrate: a protected analog of metkephamid
Deschamps, Jeffrey R.; Flippen-Anderson, Judith L.; Brine, George A.; Hayes, James P.; George, Clifford; Acta Crystallographica Section E 58 (2002) o13–o15; doi:10.1107/S1600536801020475

data_2200960
_publ_section_title
;Boc-tyrosyl-<small>D</small>-alanyl-glycyl-<i>N</i>-methyl-phenylalanyl-<i>O</i>-methyl-methionine
 hydrate: a protected analog of metkephamid
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o13
_journal_page_last               o15
_journal_paper_doi               10.1107/S1600536801020475
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C35 H49 N5 O9 S, H2 O, 0.125O'
_chemical_formula_moiety         'C35 H49 N5 O9 S, H2 O, 0.125O'
_chemical_formula_sum            'C35 H51 N5 O10.125 S'
_chemical_formula_weight         735.87
_chemical_name_systematic
;
boc-Metkephamid-OMe
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 123.150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.3540(10)
_cell_length_b                   11.0000(10)
_cell_length_c                   22.6890(10)
_cell_measurement_reflns_used    928
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      124.554
_cell_measurement_theta_min      5.506
_cell_volume                     8014.4(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXS97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full .932
_diffrn_measured_fraction_theta_max .932
_diffrn_measurement_device       'Bruker SMART 6000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Gobel optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0332
_diffrn_reflns_av_sigmaI/netI    .0541
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17149
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_full        65.14
_diffrn_reflns_theta_max         65.1
_diffrn_reflns_theta_min         2.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  .5730
_exptl_absorpt_correction_T_min  .5590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .46
_refine_diff_density_max         .219
_refine_diff_density_min         -.233
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .00(2)
_refine_ls_extinction_coef       .000290(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         10567
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          .0538
_refine_ls_R_factor_gt           .0431
_refine_ls_shift/su_max          .056
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0576P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1041
_refine_ls_wR_factor_ref         .1117
_reflns_number_gt                8802
_reflns_number_total             10567
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6072.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8014.4(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2200960
_cod_database_fobs_code          2200960