Dorzolamide hydrochloride: an antiglaucoma agent
Krishnan Ravikumar; Balasubramanian Sridhar; Acta Crystallographica Section C 63 (2007) o108–o110; doi:10.1107/S0108270106055338

data_2015788
_publ_section_title
;
 Dorzolamide hydrochloride: an antiglaucoma agent
;
_journal_coeditor_code           GA3036
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o108
_journal_page_last               o110
_journal_paper_doi               10.1107/S0108270106055338
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H17 N2 O4 S3 +, Cl -'
_chemical_formula_moiety         'C10 H17 N2 O4 S3 +, Cl -'
_chemical_formula_sum            'C10 H17 Cl N2 O4 S3'
_chemical_formula_weight         360.89
_chemical_name_systematic
;
(4S)-trans-4-ethylammonio-5,6-dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-
2-sulfonamide 7,7-dioxide chloride
;
_space_group_IT_number           19
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_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_length_c                   18.2504(14)
_cell_measurement_reflns_used    8788
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.23
_cell_volume                     1492.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 1990), DIAMOND (Brandenburg & Putz, 2005)
and MERCURY
(Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  SHELXL97
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_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -21
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
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_refine_diff_density_min         -0.174
_refine_ls_abs_structure_details
'Flack & Bernardinelli (2000), 1098 Friedel pairs?'
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.2442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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