3-Hydroxy-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-4-ium chloride dihydrate: (+)-vasicinol hydrochloride dihydrate from <i>Peganum harmala</i> L
Khan, Amir Muhammad; Abbas, Ghulam; Qureshi, Rizwana Aleem; Khan, Uzma; Ghufran, Muhammad Asad; Stoeckli-Evans, Helen; Acta Crystallographica Section E 65 (2009) o474–o475; doi:10.1107/S1600536809003766

data_2221129
_publ_section_title
;
 3-Hydroxy-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-4-ium
 chloride dihydrate: (+)-vasicinol hydrochloride dihydrate from
 <i>Peganum harmala</i> L
;
_journal_coeditor_code           LH2765
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o474
_journal_page_last               o475
_journal_paper_doi               10.1107/S1600536809003766
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H13 N2 O +, Cl -, 2H2 O'
_chemical_formula_moiety         'C11 H13 N2 O +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C11 H17 Cl N2 O3'
_chemical_formula_weight         260.72
_chemical_name_systematic
;
3-Hydroxy-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-4-ium chloride
dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0386(6)
_cell_length_b                   9.5752(10)
_cell_length_c                   18.4041(18)
_cell_measurement_reflns_used    6244
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.15
_cell_volume                     1240.4(2)
_computing_cell_refinement       'CELL in IPDS-I (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE in IPDS-I (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS-I (Stoe & Cie, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi rotation'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8680
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details 'Flack (1983), 984 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max_lt       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^)+(0.0330P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                1834
_reflns_number_total             2422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2765.cif
_cod_data_source_block           I
_cod_database_code               2221129
_cod_database_fobs_code          2221129