Boc–Pro–Hyp–Gly–OBzl and Boc–Ala–Hyp–Gly–OBzl, two repeating triplets found in collagen
Mitsunobu Doi; Kumiko Imori; Noriko Sakaguchi; Akiko Asano; Acta Crystallographica Section C 62 (2006) o577–o580; doi:10.1107/S0108270106028101

data_2015564
_publ_section_title
;
 Boc--Pro--Hyp--Gly--OBzl and Boc--Ala--Hyp--Gly--OBzl, two repeating
 triplets found in collagen
;
_journal_coeditor_code           GZ3025
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o577
_journal_page_last               o580
_journal_paper_doi               10.1107/S0108270106028101
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C24 H33 N3 O7'
_chemical_formula_moiety         'C24 H33 N3 O7'
_chemical_formula_sum            'C24 H33 N3 O7'
_chemical_formula_weight         475.53
_chemical_name_common            pog
_chemical_name_systematic
;
benzyl N-{2-[N-(tert-butoxycarbonyl)prolyl]-4-hydroxyprolyl}glycinate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.523(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.922(2)
_cell_length_b                   15.208(3)
_cell_length_c                   18.692(4)
_cell_measurement_reflns_used    8042
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.28
_cell_volume                     2535.3(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MacScience, M18XCE rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21865
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 21865
_diffrn_standards_interval_time  300
_diffrn_standards_number         216
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.8831
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+1.2083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                4804
_reflns_number_total             5790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3025.cif
_cod_data_source_block           I
_cod_original_cell_volume        2535.1(9)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2015564
_cod_database_fobs_code          2015564