Cyclo(alanine-4-hydroxyproline)
Pavkovic, Stephen F.; Zerkowski, Jonathan A.; Zeng, Qi; Acta Crystallographica Section E 57 (2001) o798–o799; doi:10.1107/S1600536801012636

data_2200385
_publ_section_title
;
 Cyclo(alanine-4-hydroxyproline)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o798
_journal_page_last               o799
_journal_paper_doi               10.1107/S1600536801012636
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C8 H12 N2 O3'
_chemical_formula_moiety         'C8 H12 N2 O3'
_chemical_formula_sum            'C8 H12 N2 O3'
_chemical_formula_weight         184.20
_chemical_name_common            cyclo(analine-4-hydroxyproline)
_chemical_name_systematic
;
2-hydroxy-6-methyl-1,2,3,5,6,7,8,8a-octahydro-7-azaindolizine-5,8-dione
;
_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                90.00
_cell_angle_beta                 103.719(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.626(2)
_cell_length_b                   9.924(3)
_cell_length_c                   5.1790(10)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     430.70(18)
_computing_cell_refinement       'Please provide'
_computing_data_collection       'Please provide'
_computing_data_reduction        'Please provide'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      21(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'MAKER? four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0353
_diffrn_reflns_av_sigmaI/netI    .0738
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2100
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .110
_exptl_absorpt_correction_T_max  .978
_exptl_absorpt_correction_T_min  .952
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             196
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .199
_refine_diff_density_min         -.175
_refine_ls_extinction_coef       .074(13)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1099
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .989
_refine_ls_R_factor_all          .0562
_refine_ls_R_factor_gt           .0400
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0264P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0960
_reflns_number_gt                835
_reflns_number_total             1099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200385
_cod_database_fobs_code          2200385