(2<i>R</i>,3<i>S</i>)-3-Hydroxy-<i>N</i>,<i>N</i>-dimethylproline monohydrate
Jenkinson, Sarah F.; Cowley, Andrew; Atsushi Kato; Noriko Kato; Jackie Hollinshead; Robert J. Nash; Kathrine V. Booth; George W. J. Fleet; Acta Crystallographica Section E 63 (2007) o3717–o3717; doi:10.1107/S1600536807038123

data_2215204
_publ_section_title
;
 (2<i>R</i>,3<i>S</i>)-3-Hydroxy-<i>N</i>,<i>N</i>-dimethylproline
 monohydrate
;
_journal_coeditor_code           LH2473
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3717
_journal_page_last               o3717
_journal_paper_doi               10.1107/S1600536807038123
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H13 N1 O3, H2 O'
_chemical_formula_moiety         'C7 H13 N1 O3, H2 O'
_chemical_formula_sum            'C7 H15 N O4'
_chemical_formula_weight         177.20
_chemical_name_systematic
;
(2<i>R</i>,3<i>S</i>)-3-Hydroxy-<i>N</i>,<i>N</i>-dimethylproline monohydrate
;
_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
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 109.195(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0647(2)
_cell_length_b                   7.1798(2)
_cell_length_c                   10.1956(2)
_cell_measurement_reflns_used    2601
_cell_measurement_temperature    150
_cell_measurement_theta_max      70
_cell_measurement_theta_min      5
_cell_volume                     419.27(2)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)'
;
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Oxford Diffraction Gemini'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3114
_diffrn_reflns_theta_full        68.0
_diffrn_reflns_theta_max         71.747
_diffrn_reflns_theta_min         4.594
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       fragment
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details 'Flack (1983), 571 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(18)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0760
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1407
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.003794
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial [Prince (1982). Mathematical Techniques
in Crystallography and Materials Science. New York: Springer-Verlag;
Watkin (1994). Acta Cryst. A50, 411--437]
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 13.0 -4.75 9.02
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0390
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                1407
_reflns_number_total             1452
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lh2473.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C7 H15 N1 O4'
_cod_database_code               2215204
_cod_database_fobs_code          2215204