Crystal structure of 1-(cyclo-pentyl-idene-amino)-3-(prop-2-en-1-yl)thio-urea.
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hassan, Alaa A.; Abdel-Aziz, Ahmed T; Albayati, Mustafa R.; Acta crystallographica. Section E, Crystallographic communications 71 (2015) o924–5; doi:10.1107/S2056989015021003

data_2311324
_publ_section_title
;
 Crystal structure of
 1-(cyclo-pentyl-idene-amino)-3-(prop-2-en-1-yl)thio-urea.
;
_journal_coeditor_code           HB7535
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              o924
_journal_page_last               5
_journal_paper_doi               10.1107/S2056989015021003
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C9 H15 N3 S'
_chemical_formula_moiety         'C9 H15 N3 S'
_chemical_formula_sum            'C9 H15 N3 S'
_chemical_formula_weight         197.30
_chemical_name_systematic
;
1-(Cyclopentylideneamino)-3-(prop-2-en-1-yl)thiourea
;
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0124(2)
_cell_length_b                   9.0124(2)
_cell_length_c                   12.8200(2)
_cell_measurement_reflns_used    7005
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.4173
_cell_measurement_theta_min      3.4475
_cell_volume                     1041.28(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7869
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        72.40
_diffrn_reflns_theta_max         72.41
_diffrn_reflns_theta_min         4.91
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.177
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 826 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0616P)^2^+0.3211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                1901
_reflns_number_total             1990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7535sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1041.28(5)
_cod_database_code               2311324
_shelx_hkl_checksum              81966