(1<i>R</i>,2<i>S</i>)-[(<i>R</i>)-1-(2-Hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-ethynylcyclopropane-1-carboxylate
Fan, Jinlong; Qin, Zhaohai; Acta Crystallographica Section E 67 (2011) o1342–; doi:10.1107/S1600536811011627

data_2230325
_publ_section_title
;
 (1<i>R</i>,2<i>S</i>)-[(<i>R</i>)-1-(2-Hydroxynaphthalen-1-yl)naphthalen-2-yl]
 2-ethynylcyclopropane-1-carboxylate
;
_journal_coeditor_code           GW2095
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1342
_journal_paper_doi               10.1107/S1600536811011627
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H18 O3'
_chemical_formula_moiety         'C26 H18 O3'
_chemical_formula_sum            'C26 H18 O3'
_chemical_formula_weight         378.40
_chemical_name_systematic
;
(1<i>R</i>,2<i>S</i>)-[(<i>R</i>)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]
2-ethynylcyclopropane-1-carboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0376(11)
_cell_length_b                   12.0600(17)
_cell_length_c                   20.324(3)
_cell_measurement_reflns_used    14013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.12
_cell_volume                     1970.1(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku 1998)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13939
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.134
_refine_ls_abs_structure_details 'Flack (1983), 1471 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0274P)^2^+0.3717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                3391
_reflns_number_total             3554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gw2095.cif
_cod_data_source_block           I
_cod_database_code               2230325
_cod_database_fobs_code          2230325