1-Ethyl-2-tosyl-4,4,6-trimethyl-2,3,3a,4-tetrahydro-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]quinoline-11(6<i>H</i>)-one monohydrate
Chinnakali, K.; Sudha, D.; Jayagobi, M.; Raghunathan, R.; Fun, Hoong-Kun; Acta Crystallographica Section E 65 (2009) o2099–o2100; doi:10.1107/S1600536809030761

data_2222975
_publ_section_title
;1-Ethyl-2-tosyl-4,4,6-trimethyl-2,3,3a,4-tetrahydro-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]quinoline-11(6<i>H</i>)-one
 monohydrate
;
_journal_coeditor_code           BQ2154
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2099
_journal_page_last               o2100
_journal_paper_doi               10.1107/S1600536809030761
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H30 N2 O4 S, H2 O'
_chemical_formula_moiety         'C26 H30 N2 O4 S, H2 O'
_chemical_formula_sum            'C26 H32 N2 O5 S'
_chemical_formula_weight         484.60
_chemical_name_systematic
;
1-Ethyl-2-tosyl-4,4,6-trimethyl-2,3,3a,4-tetrahydro-1<i>H</i>-
pyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]quinoline-11(6<i>H</i>)-one
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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.1430(10)
_cell_angle_beta                 93.1420(10)
_cell_angle_gamma                115.7030(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6964(2)
_cell_length_b                   10.2315(3)
_cell_length_c                   13.5500(3)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      40.214
_cell_measurement_theta_min      2.418
_cell_volume                     1206.65(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32886
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.8422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         10512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.2725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                9074
_reflns_number_total             10512
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2154.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2222975
_cod_database_fobs_code          2222975