(4-Nitrophenyl)(1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-3-yl)methanol monohydrate
Elmuradov, Burkhon Zh.; Makhmadiyarova, Charoskhon E.; Turgunov, Kambarali K.; Tashkhodjaev, Bakhodir; Shakhidoyatov, Khusnutdin M.; Acta Crystallographica Section E 67 (2011) o1680–; doi:10.1107/S1600536811021775

data_2230839
_publ_section_title
;
 (4-Nitrophenyl)(1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-3-yl)methanol
 monohydrate
;
_journal_coeditor_code           RK2278
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1680
_journal_paper_doi               10.1107/S1600536811021775
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H17 N3 O3, H2 O'
_chemical_formula_moiety         'C18 H17 N3 O3, H2 O'
_chemical_formula_sum            'C18 H19 N3 O4'
_chemical_formula_weight         341.36
_chemical_melting_point_gt       473(2)
_chemical_melting_point_lt       474(2)
_chemical_name_systematic
;
(4-Nitrophenyl)(1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-3-
yl)methanol 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           SHELXL97
_cell_angle_alpha                91.932(8)
_cell_angle_beta                 95.589(9)
_cell_angle_gamma                104.747(9)
_cell_formula_units_Z            2
_cell_length_a                   6.2459(7)
_cell_length_b                   11.4629(11)
_cell_length_c                   11.8400(13)
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      66.7674
_cell_measurement_theta_min      3.7524
_cell_volume                     814.37(15)
_computing_cell_refinement
'<i>CrysAlis Pro</i>, (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis Pro</i>, (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis Pro</i>, (Oxford Diffraction, 2009)'
_computing_molecular_graphics    '<i>XP</i> in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4649
_diffrn_reflns_theta_full        66.91
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0752P)^2^+0.0389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                2076
_reflns_number_total             2867
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2278.cif
_cod_data_source_block           I
_cod_database_code               2230839
_cod_database_fobs_code          2230839