9-(Thiophen-2-yl)-8,9-dihydro-3<i>H</i>-pyrazolo[4,3-<i>f</i>]quinolin-7(6<i>H</i>)-one ethanol monosolvate
Peng, Juhua; Jia, Runhong; Acta Crystallographica Section E 68 (2012) o2608–; doi:10.1107/S1600536812033533

data_2236776
_publ_section_title
;
 9-(Thiophen-2-yl)-8,9-dihydro-3<i>H</i>-pyrazolo[4,3-<i>f</i>]quinolin-7(6<i>H</i>)-one
 ethanol monosolvate
;
_journal_coeditor_code           ZQ2174
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2608
_journal_paper_doi               10.1107/S1600536812033533
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H11 N3 O S, C2 H6 O'
_chemical_formula_moiety         'C14 H11 N3 O S, C2 H6 O'
_chemical_formula_sum            'C16 H17 N3 O2 S'
_chemical_formula_weight         315.39
_chemical_melting_point_gt       553
_chemical_melting_point_lt       554
_chemical_name_systematic
;
9-(Thiophen-2-yl)-8,9-dihydro-3<i>H</i>-pyrazolo[4,3-<i>f</i>]quinolin-
7(6<i>H</i>)-one ethanol monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3831(10)
_cell_length_b                   19.138(2)
_cell_length_c                   8.7490(9)
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.078
_cell_measurement_theta_min      2.444
_cell_volume                     1549.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7663
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.9212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0595P)^2^+0.7752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                1526
_reflns_number_total             2707
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2174.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236776
_cod_database_fobs_code          2236776