An α-Adrenergic Agonist: Protonated Oxymetazoline Hydrochloride Monohydrate
Sengupta, R.; Dattagupta, J. K.; Acta Crystallographica Section C 52 (1996) 164–166; doi:10.1107/S0108270195011401

data_2004455
_publ_contact_author
;
     Prof. J.K. Dattagupta.
     Crystallography & Molecular Biology Division.
     Saha Institute of Nuclear Physics.
     1/AF Bidhannagar, Calcutta -700064.
     India.
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_publ_section_title
;
 An \a-Adrenergic Agonist: Protonated Oxymetazoline Hydrochloride
 Monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              164
_journal_page_last               166
_journal_paper_doi               10.1107/S0108270195011401
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H27 Cl N2 O2'
_chemical_formula_weight         314.85
_chemical_name_common            'Oxymetazoline hydrochloride monohydrate'
_chemical_name_systematic
;
 3-[(4,5-dihydro-1H-imidazole-2-yl)methyl]-6-(1,1-dimethylethyl)
-2,4-dimethylphenol Hydrochloride monohydrate.
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-93,(Sheldrick,1993)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.708(2)
_cell_length_b                   14.0390(10)
_cell_length_c                   26.302(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      18
_cell_volume                     3584.7(8)
_computing_cell_refinement       'CAD-4 (Enraf Nonius, 1989)'
_computing_data_collection       'CAD-4 (Enraf Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf Nonius, 1985)'
_computing_molecular_graphics    'ORTEX (McArdle, 1993)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD-4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1308
_diffrn_reflns_theta_max         49.96
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      1.188
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.105
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_obs          0.0793
_refine_ls_shift/esd_max         -0.028
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+( 0.1291P)^2^+11.9249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2230
_refine_ls_wR_factor_obs         0.2193
_reflns_number_observed          1221
_reflns_number_total             1308
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1028.cif
_cod_data_source_block           OXYMETAZOLINE_HCL_H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(
0.1291P)^2^+11.9249P] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[\s^2^(Fo^2^)+( 0.1291P)^2^+11.9249P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               2004455