({-})-(<i>R</i>)-5,5-Dimethylmorpholinyl-2-acetic Acid Ethyl Ester Hydrochloride, C~10~H~20~NO~3~^+^.Cl^{-^}
Frydenvang, Karla; Enna, Sam J.; Krogsgaard-Larsen, Povl; Acta Crystallographica Section C 53 (1997) 1088–1091; doi:10.1107/S0108270197004290

data_2006434
_publ_section_title
;
 ({-})-(<i>R</i>)-5,5-Dimethylmorpholinyl-2-acetic Acid Ethyl Ester
 Hydrochloride, C~10~H~20~NO~3~^+^.Cl^{-^}
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1088
_journal_page_last               1091
_journal_paper_doi               10.1107/S0108270197004290
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C10 H20 N O3 1+, Cl 1-'
_chemical_formula_sum            'C10 H20 Cl N O3'
_chemical_formula_weight         237.72
_chemical_melting_point          453
_chemical_name_systematic
;
(-)(R)-5,5-Dimethylmorpholinyl-2-Acetic Acid Ethyl Ester Hydrochloride
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3930(10)
_cell_length_b                   8.827(2)
_cell_length_c                   19.907(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      44.26
_cell_measurement_theta_min      38.61
_cell_volume                     1299.1(4)
_computing_data_reduction        'DREADD (Blessing, 1987, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scan mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4373
_diffrn_reflns_theta_max         74.93
_diffrn_reflns_theta_min         4.44
_diffrn_standards_decay_%        5.7
_diffrn_standards_interval_count 600
_diffrn_standards_interval_time  166
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSORB; De Titta, 1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.237
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.2231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0758
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                2606
_reflns_number_total             2667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1104.cif
_cod_data_source_block           sch50910
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2006434