#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003049
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              907
_journal_page_last               911
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C33 H39 N1 O4'
_chemical_formula_structural     ?
_chemical_formula_sum            'C33 H39 N O4'
_chemical_formula_weight         513.68
_chemical_name_systematic
;
2,4-diisopropyl-1-{4'-(S)-phenylalaninocarbonylphenyl}-2,2-dimethyl-
1,2-dihydrobenzocyclobuten-1-ol Methyl Ester
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21    '
_atom_type_scat_source           'International Tables Vol.IV(1974)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.525(9)
_cell_length_b                   28.238(11)
_cell_length_c                   9.317(8)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      8.2
_cell_volume                     3032(4)
_computing_cell_refinement
' MSC/AFC (Molecular Structure Corporation, 1988)'
_computing_data_collection
' MSC/AFC (Molecular Structure Corporation, 1988)'
_computing_data_reduction
' CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2946
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     343
_refine_ls_number_reflns         1410
_refine_ls_R_factor_obs          0.077
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.0024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s ^2^(F) + 0.0009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1410
_reflns_number_total             2946
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_[local]_cod_chemical_formula_sum_orig 'C33 H39 N1 O4'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 38 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2003049
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X+0.5,-Y,+Z+0.5
+X+0.5,-Y+0.5,-Z
-X,+Y+0.5,-Z+0.5
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.080(5) 0.104(5) 0.097(6) 0.009(5) -0.015(5) 0.025(5)
O2 0.093(5) 0.086(5) 0.044(4) -0.021(4) -0.004(4) 0.004(4)
O3 0.090(6) 0.217(10) 0.121(7) -0.041(7) 0.026(6) -0.032(8)
O4 0.092(6) 0.097(6) 0.127(7) 0.016(5) 0.001(7) -0.016(6)
N5 0.081(6) 0.084(6) 0.050(5) -0.041(5) -0.009(5) 0.002(5)
C6 0.053(6) 0.079(8) 0.083(8) 0.002(6) 0.007(7) 0.007(7)
C7 0.080(8) 0.080(8) 0.097(9) -0.014(7) 0.037(8) 0.018(8)
C8 0.094(9) 0.081(9) 0.105(10) -0.009(8) 0.016(8) 0.006(9)
C9 0.099(9) 0.066(8) 0.136(11) -0.026(7) 0.010(10) -0.022(8)
C10 0.082(8) 0.094(9) 0.072(8) -0.035(8) 0.005(7) -0.010(8)
C11 0.057(7) 0.067(7) 0.092(8) -0.021(6) 0.006(7) -0.011(7)
C12 0.067(7) 0.068(7) 0.092(9) -0.016(6) -0.001(8) 0.006(7)
C13 0.075(7) 0.068(7) 0.045(6) 0.003(6) 0.017(6) 0.012(6)
C14 0.067(7) 0.076(7) 0.078(8) 0.011(6) 0.000(7) 0.015(7)
C15 0.071(7) 0.056(7) 0.085(8) -0.010(6) 0.001(7) 0.021(6)
C16 0.062(7) 0.053(7) 0.060(6) -0.003(6) 0.006(6) -0.004(6)
C17 0.076(7) 0.067(7) 0.063(7) -0.006(6) -0.015(7) 0.004(6)
C18 0.090(8) 0.076(7) 0.065(7) -0.014(7) -0.014(7) 0.032(6)
C19 0.085(9) 0.109(10) 0.100(10) 0.013(8) 0.023(9) -0.011(9)
C20 0.160(10) 0.140(10) 0.120(10) 0.040(10) 0.020(10) -0.020(10)
C21 0.170(10) 0.160(10) 0.160(10) -0.010(10) -0.060(10) -0.070(10)
C22 0.130(10) 0.090(10) 0.140(10) -0.040(10) 0.020(10) 0.000(10)
C23 0.140(10) 0.190(10) 0.140(10) -0.090(10) -0.010(10) 0.070(10)
C24 0.26(2) 0.19(2) 0.25(2) -0.130(10) -0.12(2) 0.13(2)
C25 0.070(7) 0.093(8) 0.070(8) 0.001(6) -0.006(7) -0.009(7)
C26 0.078(8) 0.125(10) 0.121(10) 0.002(8) 0.002(8) -0.031(9)
C27 0.097(9) 0.172(12) 0.103(10) 0.005(9) -0.010(8) -0.037(9)
C28 0.070(7) 0.066(6) 0.049(6) -0.020(6) 0.023(7) -0.006(6)
C29 0.080(8) 0.091(9) 0.050(6) -0.017(7) -0.014(6) 0.004(6)
C30 0.070(9) 0.117(11) 0.098(11) -0.011(9) -0.001(9) -0.009(9)
C31 0.120(10) 0.160(10) 0.170(10) 0.050(10) 0.030(10) -0.040(10)
C32 0.091(9) 0.088(8) 0.074(8) -0.014(7) -0.005(8) 0.008(8)
C33 0.069(8) 0.068(7) 0.097(10) -0.013(6) -0.011(9) 0.007(7)
C34 0.090(10) 0.140(10) 0.060(10) -0.020(10) 0.000(10) -0.010(10)
C35 0.110(10) 0.160(10) 0.080(10) -0.010(10) 0.020(10) 0.000(10)
C36 0.070(10) 0.150(10) 0.18(2) 0.020(10) 0.030(10) -0.010(10)
C37 0.120(10) 0.22(2) 0.130(10) 0.010(10) -0.040(10) -0.030(10)
C38 0.110(10) 0.150(10) 0.100(10) 0.010(10) 0.010(10) 0.000(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
O1 1.2396(6) 0.0972(2) 0.9975(7) 0.094(3) Uani 1.000
O2 0.7314(6) 0.0321(2) 0.5632(6) 0.075(3) Uani 1.000
O3 0.4293(7) -0.0463(4) 0.7570(10) 0.143(5) Uani 1.000
O4 0.5307(7) 0.0007(3) 0.9000(10) 0.105(4) Uani 1.000
N5 0.7295(7) -0.0120(3) 0.7636(8) 0.072(3) Uani 1.000
C6 1.3032(8) 0.1474(4) 0.6760(10) 0.072(4) Uani 1.000
C7 1.3397(9) 0.1889(4) 0.6090(10) 0.086(5) Uani 1.000
C8 1.3100(10) 0.2337(5) 0.6530(10) 0.093(5) Uani 1.000
C9 1.2440(10) 0.2386(4) 0.7800(10) 0.100(6) Uani 1.000
C10 1.2098(9) 0.1988(4) 0.8480(10) 0.083(5) Uani 1.000
C11 1.2347(9) 0.1541(4) 0.7960(10) 0.072(4) Uani 1.000
C12 1.1681(9) 0.1269(4) 0.9110(10) 0.076(4) Uani 1.000
C13 1.0684(8) 0.0976(3) 0.8460(10) 0.062(4) Uani 1.000
C14 1.0433(9) 0.0528(4) 0.8920(10) 0.074(4) Uani 1.000
C15 0.9490(9) 0.0275(3) 0.8360(10) 0.071(4) Uani 1.000
C16 0.8786(9) 0.0465(3) 0.7360(10) 0.058(4) Uani 1.000
C17 0.9057(9) 0.0903(4) 0.6830(10) 0.069(4) Uani 1.000
C18 1.0007(9) 0.1155(3) 0.7360(10) 0.077(4) Uani 1.000
C19 1.3320(10) 0.0978(5) 0.6210(10) 0.098(6) Uani 1.000
C20 1.4590(10) 0.0885(4) 0.6260(10) 0.142(7) Uani 1.000
C21 1.2860(10) 0.0918(5) 0.465(2) 0.164(8) Uani 1.000
C22 1.3490(10) 0.2789(4) 0.578(2) 0.119(7) Uani 1.000
C23 1.4760(10) 0.2815(5) 0.5640(10) 0.159(8) Uani 1.000
C24 1.288(2) 0.2838(6) 0.440(2) 0.230(10) Uani 1.000
C25 1.1410(9) 0.1798(4) 0.9740(10) 0.078(5) Uani 1.000
C26 1.0150(9) 0.1970(4) 0.9840(10) 0.108(5) Uani 1.000
C27 1.1990(10) 0.1888(5) 1.1180(10) 0.124(6) Uani 1.000
C28 0.7715(9) 0.0220(3) 0.6810(10) 0.062(4) Uani 1.000
C29 0.6332(9) -0.0413(4) 0.7230(10) 0.074(5) Uani 1.000
C30 0.5210(10) -0.0284(5) 0.7920(10) 0.095(6) Uani 1.000
C31 0.4280(10) 0.0131(5) 0.9780(10) 0.151(7) Uani 1.000
C32 0.6610(10) -0.0934(4) 0.7480(10) 0.084(5) Uani 1.000
C33 0.7610(10) -0.1124(4) 0.6650(10) 0.078(5) Uani 1.000
C34 0.7540(10) -0.1226(4) 0.5210(10) 0.097(6) Uani 1.000
C35 0.847(2) -0.1398(5) 0.4510(10) 0.116(7) Uani 1.000
C36 0.9520(10) -0.1475(5) 0.521(2) 0.138(8) Uani 1.000
C37 0.956(2) -0.1377(7) 0.665(2) 0.155(9) Uani 1.000
C38 0.865(2) -0.1205(5) 0.735(2) 0.119(7) Uani 1.000
H1 1.20870 0.09940 1.09300 0.15 Uiso 1.000
H5 0.76440 -0.01720 0.85590 0.10 Uiso 1.000
H7 1.39200 0.18430 0.52980 0.10 Uiso 1.000
H9 1.22720 0.26940 0.81880 0.10 Uiso 1.000
H14 1.09540 0.03770 0.95790 0.10 Uiso 1.000
H15 0.92910 -0.00320 0.87360 0.10 Uiso 1.000
H17 0.86070 0.10250 0.60510 0.10 Uiso 1.000
H18 1.01810 0.14640 0.69880 0.10 Uiso 1.000
H19 1.29330 0.07550 0.68170 0.20 Uiso 1.000
H20A 1.47300 0.05660 0.59410 0.20 Uiso 1.000
H20B 1.48580 0.09280 0.72270 0.20 Uiso 1.000
H20C 1.49810 0.11080 0.56480 0.20 Uiso 1.000
H21A 1.29950 0.05990 0.43270 0.20 Uiso 1.000
H21B 1.32690 0.11400 0.40530 0.20 Uiso 1.000
H21C 1.20450 0.09910 0.46170 0.20 Uiso 1.000
H22 1.32560 0.30520 0.63620 0.20 Uiso 1.000
H23A 1.50220 0.31040 0.52070 0.20 Uiso 1.000
H23B 1.49920 0.25520 0.50550 0.20 Uiso 1.000
H23C 1.51020 0.27830 0.65730 0.20 Uiso 1.000
H24A 1.31460 0.31270 0.39650 0.20 Uiso 1.000
H24B 1.20690 0.28540 0.46150 0.20 Uiso 1.000
H24C 1.30200 0.25720 0.37780 0.20 Uiso 1.000
H26A 0.97170 0.18490 1.06380 0.20 Uiso 1.000
H26B 0.97730 0.18690 0.89710 0.20 Uiso 1.000
H26C 1.01370 0.23100 0.98820 0.20 Uiso 1.000
H27A 1.15540 0.17670 1.19770 0.20 Uiso 1.000
H27B 1.20940 0.22230 1.13010 0.20 Uiso 1.000
H27C 1.27330 0.17370 1.11580 0.20 Uiso 1.000
H29 0.62280 -0.03790 0.62160 0.10 Uiso 1.000
H31A 0.43400 0.03400 1.05840 0.15 Uiso 1.000
H31B 0.39180 -0.01550 1.00990 0.15 Uiso 1.000
H31C 0.37940 0.02810 0.90770 0.15 Uiso 1.000
H32A 0.59300 -0.11180 0.72540 0.10 Uiso 1.000
H32B 0.67810 -0.09690 0.84800 0.10 Uiso 1.000
H34 0.68220 -0.11900 0.47030 0.10 Uiso 1.000
H35 0.84690 -0.14640 0.34950 0.10 Uiso 1.000
H36 1.02040 -0.16010 0.47620 0.10 Uiso 1.000
H37 1.02550 -0.14190 0.72070 0.10 Uiso 1.000
H38 0.86620 -0.11280 0.83540 0.10 Uiso 1.000