A monoclinic polymorph of venlafaxine hydrochloride
A. Sivalakshmidevi; K. Vyas; S. Mahender Rao; G. Om Reddy; Acta Crystallographica Section E 58 (2002) o1072–o1074; doi:10.1107/S160053680201588X

data_2201390
_publ_section_title
;
 A monoclinic polymorph of venlafaxine hydrochloride
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1072
_journal_page_last               o1074
_journal_paper_doi               10.1107/S160053680201588X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C17 H28 N O2 + , Cl - '
_chemical_formula_sum            'C17 H28 Cl N O2'
_chemical_formula_weight         313.87
_chemical_name_common            'Venlafaxine hydrocloride'
_chemical_name_systematic
;
(+-)--N,N--dimethyl--2--(1--hydroxycyclohex--1--yl)--2--(4--methoxyphenyl)
ethylamine hydrochloride
(+-)--1--[2--(Dimethylamino)--1--(4--methoxyphenyl)ethyl]
cyclohexanol hydrochloride
1-(2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl)dimethylammonium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.72(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.797(6)
_cell_length_b                   26.074(7)
_cell_length_c                   11.722(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      6.4
_cell_volume                     1740.9(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
;
teXsan (Molecular Structure Corporation, 1995)
;
_computing_molecular_graphics    teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution
;
SIR92 (Altomare et. al., 1993)
;
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC7S diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.07838
_diffrn_reflns_av_sigmaI/netI    0.14
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3564
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.08
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        -0.27
_diffrn_standards_interval_count 150
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
(North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0.0000022(7)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.286
_refine_ls_goodness_of_fit_ref   1.476
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    78
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0013
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00016|F~o~|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0808
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                3304
_reflns_number_total             3304
_reflns_threshold_expression     I>1.30s(I)
_cod_data_source_file            ci6152.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1741(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201390
_cod_database_fobs_code          2201390