7-(4-Methylphenyl)cyclopenta[<i>a</i>]quinolizine-10-carbaldehyde
Rybakov, Victor B.; Gormay, Pavel V.; Babaev, Eugene V.; Acta Crystallographica Section E 66 (2010) o2958–; doi:10.1107/S1600536810042467

data_2228078
_publ_section_title
;
 7-(4-Methylphenyl)cyclopenta[<i>a</i>]quinolizine-10-carbaldehyde
;
_journal_coeditor_code           WM2411
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2958
_journal_paper_doi               10.1107/S1600536810042467
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H15 N O'
_chemical_formula_moiety         'C20 H15 N O'
_chemical_formula_sum            'C20 H15 N O'
_chemical_formula_weight         285.33
_chemical_melting_point_gt       527
_chemical_melting_point_lt       528
_chemical_name_systematic
;
7-(4-Methylphenyl)cyclopenta[<i>a</i>]quinolizine-10-carbaldehyde
;
_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                88.48(2)
_cell_angle_beta                 81.400(19)
_cell_angle_gamma                67.821(18)
_cell_formula_units_Z            2
_cell_length_a                   7.2907(13)
_cell_length_b                   8.9627(14)
_cell_length_c                   12.0162(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.85
_cell_measurement_theta_min      32.04
_cell_volume                     718.5(2)
_computing_cell_refinement       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1994)'
_computing_data_collection       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1994)'
_computing_data_reduction        '<i>XCAD4</i> (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3186
_diffrn_reflns_theta_full        75.16
_diffrn_reflns_theta_max         75.16
_diffrn_reflns_theta_min         3.72
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.079
_refine_diff_density_min         -0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0398P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                2394
_reflns_number_total             2909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2411.cif
_cod_data_source_block           I
_cod_database_code               2228078
_cod_database_fobs_code          2228078