2-(3-Morpholinopropyl)-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-<i>b</i>]quinolin-1-one monohydrate
Long, Yu-Hua; Zhou, Ting; Yang, Ding-Qiao; Wang, Wen-Ling; Zhang, Han-Mei; Acta Crystallographica Section E 66 (2010) o3180–; doi:10.1107/S1600536810046349

data_2228614
_publ_section_title
;
 2-(3-Morpholinopropyl)-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-<i>b</i>]quinolin-1-one
 monohydrate
;
_journal_coeditor_code           XU5085
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3180
_journal_paper_doi               10.1107/S1600536810046349
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H21 N3 O2, H2 O'
_chemical_formula_moiety         'C18 H21 N3 O2, H2 O'
_chemical_formula_sum            'C18 H23 N3 O3'
_chemical_formula_weight         329.39
_chemical_name_systematic
;
2-(3-Morpholinopropyl)-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-b]quinolin-1-one
monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   7.0107(16)
_cell_length_b                   12.655(3)
_cell_length_c                   37.609(9)
_cell_measurement_reflns_used    1868
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      3.10
_cell_volume                     3336.7(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            15458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2943
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+1.0475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                1864
_reflns_number_total             2943
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5085.cif
_cod_data_source_block           I
_cod_original_cell_volume        3336.7(13)
_cod_database_code               2228614
_cod_database_fobs_code          2228614