Pelanserin: 3-[3-(4-phenylpiperazin-1-yl)propyl]quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione
Aguirre Hernández, Gerardo; Somanathan, Ratnasamy; Bernès, Sylvain; Acta Crystallographica Section E 70 (2014) o878–; doi:10.1107/S160053681401602X

data_2239807
_publ_section_title
;
 Pelanserin:
 3-[3-(4-phenylpiperazin-1-yl)propyl]quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione
;
_journal_coeditor_code           ZS2304
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o878
_journal_paper_doi               10.1107/S160053681401602X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H24 N4 O2'
_chemical_formula_moiety         'C21 H24 N4 O2'
_chemical_formula_sum            'C21 H24 N4 O2'
_chemical_formula_weight         364.44
_chemical_melting_point_gt       463
_chemical_melting_point_lt       465
_chemical_name_common            pelanserin
_chemical_name_systematic
;
3-[3-(4-Phenylpiperazin-1-yl)propyl]quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.506(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7531(17)
_cell_length_b                   5.4345(10)
_cell_length_c                   22.756(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      10.70
_cell_measurement_theta_min      4.65
_cell_volume                     1886.0(5)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\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  0.0774
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3452
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.538
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2034
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                1301
_reflns_number_total             3323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2304sup1.cif
_cod_data_source_block           I
_cod_database_code               2239807
_cod_database_fobs_code          2239807
_shelx_hkl_checksum              54970
_shelx_res_checksum              10320
_shelxl_version_number           2.013