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_2015565
_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          'C22 H31 N3 O7'
_chemical_formula_moiety         'C22 H31 N3 O7'
_chemical_formula_sum            'C22 H31 N3 O7'
_chemical_formula_weight         449.50
_chemical_name_common            aog
_chemical_name_systematic
;
benzyl N-{2-[N-(tert-butoxycarbonyl)alanyl]-4-hydroxyprolyl}glycinate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.2400(10)
_cell_angle_beta                 82.5600(10)
_cell_angle_gamma                81.7800(10)
_cell_formula_units_Z            2
_cell_length_a                   5.8816(3)
_cell_length_b                   10.6294(6)
_cell_length_c                   19.7070(10)
_cell_measurement_reflns_used    8664
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.48
_cell_volume                     1173.56(11)
_computing_cell_refinement       SMART
_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    'SHELXD (Sheldrick & Gould, 1995)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker AXS, SMART APEX CCD 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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13595
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 13595
_diffrn_standards_interval_time  480
_diffrn_standards_number         201
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      2.625
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.1501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                5049
_reflns_number_total             5142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3025.cif
_cod_data_source_block           II
_cod_original_cell_volume        1173.60(10)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               2015565
_cod_database_fobs_code          2015565