Disappearing Disorder
Dittrich, Birger; Sever, Christoph; Luebben, Jens; CrystEngComm  (2020) –; doi:10.1039/D0CE00300J

data_7240873
_publ_section_title
;
 Disappearing Disorder
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00300J
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C7 H11 N O4'
_chemical_formula_sum            'C7 H11 N O4'
_chemical_formula_weight         173.17
_chemical_name_common            N-Acetyl-L-4-hydroxyproline
_chemical_name_systematic        Oxaceprol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-19 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.316(3)
_cell_length_b                   10.616(5)
_cell_length_c                   10.650(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      4.2
_cell_volume                     827.1(6)
_computing_cell_refinement       'XDS, (Kabsch 2010)'
_computing_data_reduction        'XDS, (Kabsch 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'diffractometer @beamline P11, DESY'
_diffrn_measurement_method       \f-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1121
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5312
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_min         4.137
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2015/1'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 979 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.0122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                2662
_reflns_number_total             2702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00300j2.cif
_cod_data_source_block           215Kd_bodd
_cod_original_cell_volume        827.2(6)
_cod_database_code               7240873
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              19061