(<i>S</i>)-3-(Ammoniomethyl)-5-methylhexanoate (pregabalin)
Venu, Nalivela; Vishweshwar, Peddy; Ram, Thaimattam; Surya, Devarakonda; Apurba, Bhattacharya; Acta Crystallographica Section C 63 (2007) o306–o308; doi:10.1107/S0108270107016952

data_2015945
_publ_section_title
;
 (<i>S</i>)-3-(Ammoniomethyl)-5-methylhexanoate (pregabalin)
;
_journal_coeditor_code           GA3046
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o306
_journal_page_last               o308
_journal_paper_doi               10.1107/S0108270107016952
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H17 N O2'
_chemical_formula_moiety         'C8 H17 N O2'
_chemical_formula_sum            'C8 H17 N O2'
_chemical_formula_weight         159.23
_chemical_name_systematic
;
(S)-3-(Ammoniomethyl)-5-methylhexanoate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4641(4)
_cell_length_b                   7.8224(5)
_cell_length_c                   18.6122(13)
_cell_measurement_reflns_used    3878
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     941.12(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2004)
;
_computing_molecular_graphics    'X-SEED (Version 2.0; Barbour, 2001)'
_computing_publication_material
;
CrystalStructure
;
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9954
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7834
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       112.2(12)
_refine_ls_extinction_method
;
Larson, A. C. (1970). <i>Crystallographic Computing</i>, edited by F.
R. Ahmed, pp. 291--294, eq. 22. Copenhagen: Munksgaard.
;
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1284
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
3203.4800    4406.3300    1253.0500
Carruthers, J. R. & Watkin, D. J. (1979). <i>Acta Cryst.</i>
A<b>35</b>, 698--699.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                870
_reflns_number_total             1284
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ga3046.cif
_cod_data_source_block           I
_cod_database_code               2015945
_cod_database_fobs_code          2015945