Trimethyl (5<i>SR</i>,6<i>SR</i>)-1,3-dichloro-8-diethylamino-5,6-dihydro-5-hydroxyisoquinoline-5,6,7-tricarboxylate
Tarun Kumar Sarkar; Sunil Kumar Ghosh; Gur Dayal Nigam; Kandasamy Chinnakali; Hoong-Kun Fun; Acta Crystallographica Section C 55 (1999) 1140–1142; doi:10.1107/S010827019900311X

data_2008694
_publ_section_title
;Trimethyl
 (5<i>SR</i>,6<i>SR</i>)-1,3-dichloro-8-diethylamino-5,6-dihydro-5-hydroxyisoquinoline-5,6,7-tricarboxylate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1140
_journal_page_last               1142
_journal_paper_doi               10.1107/S010827019900311X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C19 H22 Cl2 N2 O7'
_chemical_formula_weight         461.29
_chemical_name_systematic
;
Trimethyl (5SR,6SR)-1,3-dichloro-8-(diethylamino)-5,6-dihydro-5-
hydroxyisoquinoline-5,6,7-tricarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.4320(10)
_cell_angle_beta                 78.5410(10)
_cell_angle_gamma                74.6300(10)
_cell_formula_units_Z            8
_cell_length_a                   11.9440(2)
_cell_length_b                   16.5410(3)
_cell_length_c                   24.4068(4)
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.89
_cell_volume                     4372.89(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34885
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'empirical using SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         20392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.121
_refine_ls_R_factor_gt           0.055
_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^)+(0.0729P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.168
_reflns_number_gt                10941
_reflns_number_total             20392
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1080.cif
_cod_data_source_block           I
_cod_database_code               2008694