Crystal structure and Hirshfeld surface analysis of 4-{[(<i>E</i>)-4-(heptyloxy)benzylidene]amino}-<i>N</i>-(naphthalen-2-yl)-1,3-thiazol-2-amine
Sheakh Mohamad, Ropak A.; Aziz, Hashim J.; Hamad, Wali M.; Acta Crystallographica Section E 76 (2020) 1092–1095; doi:10.1107/S2056989020007951

data_2243440
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 4-{[(<i>E</i>)-4-(heptyloxy)benzylidene]amino}-<i>N</i>-(naphthalen-2-yl)-1,3-thiazol-2-amine
;
_journal_coeditor_code           PK2631
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1092
_journal_page_last               1095
_journal_paper_doi               10.1107/S2056989020007951
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C27 H28 N2 O S'
_chemical_formula_moiety         'C27 H28 N2 O S'
_chemical_formula_sum            'C27 H28 N2 O S'
_chemical_formula_weight         428.57
_chemical_name_systematic
4-{[(<i>E</i>)-4-(Heptyloxy)benzylidene]amino}-<i>N</i>-(naphthalen-2-yl)-1,3-thiazol-2-amine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 97.734(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.927(4)
_cell_length_b                   5.9315(6)
_cell_length_c                   17.191(2)
_cell_measurement_reflns_used    9222
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      1.39
_cell_volume                     2316.6(5)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
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WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2017/1</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'image plate (34 cm diameter)'
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.391
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'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       stick
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4068
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0697P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                2000
_reflns_number_total             4068
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2243440
_cod_database_fobs_code          2243440
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              45986
_shelx_res_checksum              51430