Desvenlafaxine succinate monohydrate
Venu, Nalivela; Sreekanth, Bukkapattanam R.; Ram, Thaimattam; Devarakonda, Surya; Acta Crystallographica Section C 64 (2008) o290–o292; doi:10.1107/S0108270108010019

data_2016621
_publ_section_title
;
 Desvenlafaxine succinate monohydrate
;
_journal_coeditor_code           SQ3139
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o290
_journal_page_last               o292
_journal_paper_doi               10.1107/S0108270108010019
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H26 N O2 +, C4 H5 O4 -, H2 O'
_chemical_formula_moiety         'C16 H26 N O2 +, C4 H5 O4 -, H2 O'
_chemical_formula_sum            'C20 H33 N O7'
_chemical_formula_weight         399.48
_chemical_name_common
;
Desvenlafaxine succinate monohydrate
;
_chemical_name_systematic
;
[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]dimethylammonium
3-carboxypropanoate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.594(17)
_cell_angle_beta                 84.00(2)
_cell_angle_gamma                89.39(2)
_cell_formula_units_Z            2
_cell_length_a                   6.542(5)
_cell_length_b                   9.324(8)
_cell_length_c                   17.631(14)
_cell_measurement_reflns_used    3898
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.2
_cell_volume                     1044.5(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), X-SEED (Barbour, 2001)
and Mercury (Macrae <i>et al.</i>,  2006
;
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11016
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.30
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       41E1(2)
_refine_ls_extinction_method
;Larson, A. C. (1970). Crystallographic Computing, edited by F. R. Ahmed, p.
 291-294. Munksgaard: Copenhagen.
;
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3875
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters: 4182.1300    5759.2800    1682.9900
[Carruthers, J. R. & Watkin, D. J. (1979). Acta Cryst. A35, 698--699]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2265
_reflns_number_total             3995
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sq3139.cif
_cod_data_source_block           I
_cod_database_code               2016621