Cyclo(-<small>L</small>-prolyl-<small>L</small>-valinyl-) from <i>Burkholderia thailandensis</i> MSMB43
Liu, Xiang-Yang; Wang, Cheng; Cheng, Yi-Qiang; Acta Crystallographica Section E 68 (2012) o3182–o3183; doi:10.1107/S1600536812043000

data_2236185
_publ_section_title
;
 Cyclo(-<small>L</small>-prolyl-<small>L</small>-valinyl-) from
 <i>Burkholderia thailandensis</i> MSMB43
;
_journal_coeditor_code           FF2084
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3182
_journal_page_last               o3183
_journal_paper_doi               10.1107/S1600536812043000
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H16 N2 O2'
_chemical_formula_moiety         'C10 H16 N2 O2'
_chemical_formula_sum            'C10 H16 N2 O2'
_chemical_formula_weight         196.25
_chemical_name_common            cyclo(pro-val)
_chemical_name_systematic
;(3<i>S</i>,8a<i>S</i>)-3-Isopropylhexahydropyrrolo[1,2-<i>a</i>]pyrazine-1,4-
dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.62270(10)
_cell_length_b                   10.2571(2)
_cell_length_c                   34.2115(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.53
_cell_measurement_theta_min      2.58
_cell_volume                     1973.07(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;<i>SHELXTL</i> (Sheldrick, 2008) and <i>OLEX2</i>
(Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;<i>SHELXTL</i> (Sheldrick, 2008) and <i>OLEX2</i>
(Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            28285
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.53
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.9283
_exptl_absorpt_correction_T_min  0.8514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.231
_refine_ls_abs_structure_details 'Flack (1983), 1481 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(17)
_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     271
_refine_ls_number_reflns         3668
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.4380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3354
_reflns_number_total             3668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2084.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               2236185
_cod_database_fobs_code          2236185